4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide

C21H25N7O — CID 165118952

IUPAC4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(N=C(N)N)cc3)c(C)c2)CC1
InChIInChI=1S/C21H25N7O/c1-13-12-15(14-8-10-28(11-9-14)21(24)25)2-7-18(13)19(29)26-16-3-5-17(6-4-16)27-20(22)23/h2-8,12H,9-11H2,1H3,(H3,24,25)(H,26,29)(H4,22,23,27)
InChIKeySKJHQNHOYYUBFJ-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.13
Rot. Bonds4

About 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide (PubChem CID 165118952) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide
PubChem CID165118952
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(N=C(N)N)cc3)c(C)c2)CC1
InChIInChI=1S/C21H25N7O/c1-13-12-15(14-8-10-28(11-9-14)21(24)25)2-7-18(13)19(29)26-16-3-5-17(6-4-16)27-20(22)23/h2-8,12H,9-11H2,1H3,(H3,24,25)(H,26,29)(H4,22,23,27)
InChIKeySKJHQNHOYYUBFJ-UHFFFAOYSA-N
XLogP2.13
TPSA146.61 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-methylbenzamide
CID 165119238
tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118265
N-[4-(diaminomethylideneamino)phenyl]-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118090
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
CID 165118071
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-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-methylbenzamide
CID 165118340
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
2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950
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
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
CID 165118808

Frequently Asked Questions

What is the IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide?
The IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide (CID 165118952) is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide.
What is the SMILES notation for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide?
The canonical SMILES for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide is [H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(N=C(N)N)cc3)c(C)c2)CC1.
What is the InChIKey of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide?
The InChIKey is SKJHQNHOYYUBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-13-12-15(14-8-10-28(11-9-14)21(24)25)2-7-18(13)19(29)26-16-3-5-17(6-4-16)27-20(22)23/h2-8,12H,9-11H2,1H3,(H3,24,25)(H,26,29)(H4,22,23,27).
What are the key properties of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide?
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide has a molecular weight of 391.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide is sourced from PubChem (CID 165118952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).