4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide

C22H27N5O — CID 165118071

IUPAC4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(CCNC)cc3)cc2)CC1
InChIInChI=1S/C22H27N5O/c1-25-13-10-16-2-8-20(9-3-16)26-21(28)19-6-4-17(5-7-19)18-11-14-27(15-12-18)22(23)24/h2-9,11,25H,10,12-15H2,1H3,(H3,23,24)(H,26,28)
InChIKeyRHMBZCSYWJEIMR-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.68
Rot. Bonds6

About 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide (PubChem CID 165118071) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
PubChem CID165118071
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(CCNC)cc3)cc2)CC1
InChIInChI=1S/C22H27N5O/c1-25-13-10-16-2-8-20(9-3-16)26-21(28)19-6-4-17(5-7-19)18-11-14-27(15-12-18)22(23)24/h2-9,11,25H,10,12-15H2,1H3,(H3,23,24)(H,26,28)
InChIKeyRHMBZCSYWJEIMR-UHFFFAOYSA-N
XLogP2.68
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(diaminomethylideneamino)phenyl]-2-methylbenzamide
CID 165118952
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
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
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-methoxyphenyl]-3-methylbenzamide
CID 165118340
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-methoxyphenyl]-3-chlorobenzamide
CID 165118808
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
tert-butyl 3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 165118326
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3,5-difluorobenzamide
CID 165118610
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

Frequently Asked Questions

What is the IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide?
The IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide (CID 165118071) is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide is [H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(CCNC)cc3)cc2)CC1.
What is the InChIKey of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide?
The InChIKey is RHMBZCSYWJEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-25-13-10-16-2-8-20(9-3-16)26-21(28)19-6-4-17(5-7-19)18-11-14-27(15-12-18)22(23)24/h2-9,11,25H,10,12-15H2,1H3,(H3,23,24)(H,26,28).
What are the key properties of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide?
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide has a molecular weight of 377.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 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-[2-(methylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 165118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).