N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

C30H40N8O2 — CID 166477135

IUPACN-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESNC(N)=NCc1ccc(NC(=O)C23CCC(C=O)(CC2)C3)cc1.[H]/N=C(\N)N1CC=C(c2ccc(NC)cc2)CC1
InChIInChI=1S/C17H22N4O2.C13H18N4/c18-15(19)20-9-12-1-3-13(4-2-12)21-14(23)17-7-5-16(10-17,11-22)6-8-17;1-16-12-4-2-10(3-5-12)11-6-8-17(9-7-11)13(14)15/h1-4,11H,5-10H2,(H,21,23)(H4,18,19,20);2-6,16H,7-9H2,1H3,(H3,14,15)
InChIKeyOPAAZCTVAOWXFV-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.26
Rot. Bonds7

About N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 166477135) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID166477135
Molecular FormulaC30H40N8O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC NameN-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESNC(N)=NCc1ccc(NC(=O)C23CCC(C=O)(CC2)C3)cc1.[H]/N=C(\N)N1CC=C(c2ccc(NC)cc2)CC1
InChIInChI=1S/C17H22N4O2.C13H18N4/c18-15(19)20-9-12-1-3-13(4-2-12)21-14(23)17-7-5-16(10-17,11-22)6-8-17;1-16-12-4-2-10(3-5-12)11-6-8-17(9-7-11)13(14)15/h1-4,11H,5-10H2,(H,21,23)(H4,18,19,20);2-6,16H,7-9H2,1H3,(H3,14,15)
InChIKeyOPAAZCTVAOWXFV-UHFFFAOYSA-N
XLogP3.26
TPSA175.71 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-N-[4-[(diaminomethylideneamino)methyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide;hydrochloride
CID 175843330
1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 166477142
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
CID 165118071
5-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]thiophene-2-carboxamide
CID 165118021
4-[4-[2-[6-[2-[4-[1-(1-aminoethenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 159823745
2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175769459
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-2-methylbenzamide
CID 165119206
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
CID 110914570
tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate
CID 166477105
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-methylbenzamide
CID 165118340
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-chlorophenyl]-3-chlorobenzamide
CID 165118527
2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950

Frequently Asked Questions

What is the IUPAC name of N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 166477135) is N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is NC(N)=NCc1ccc(NC(=O)C23CCC(C=O)(CC2)C3)cc1.[H]/N=C(\N)N1CC=C(c2ccc(NC)cc2)CC1.
What is the InChIKey of N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is OPAAZCTVAOWXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C13H18N4/c18-15(19)20-9-12-1-3-13(4-2-12)21-14(23)17-7-5-16(10-17,11-22)6-8-17;1-16-12-4-2-10(3-5-12)11-6-8-17(9-7-11)13(14)15/h1-4,11H,5-10H2,(H,21,23)(H4,18,19,20);2-6,16H,7-9H2,1H3,(H3,14,15).
What are the key properties of N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 544.70 g/mol, XLogP of 3.26, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-formylbicyclo[2.2.1]heptane-1-carboxamide;4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 166477135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).