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

C27H33N7O — CID 165119206

IUPAC4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-2-methylbenzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc(C4=CCN(/C(N)=N/[H])CC4)cc3C)c(C)c2)CC1
InChIInChI=1S/C27H33N7O/c1-17-15-21(19-7-11-33(12-8-19)26(28)29)3-5-23(17)25(35)32-24-6-4-22(16-18(24)2)20-9-13-34(14-10-20)27(30)31/h3-7,9,15-16H,8,10-14H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)
InChIKeyUDMLJTQJKHBOHT-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.52
Rot. Bonds4

About 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

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 (PubChem CID 165119206) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-2-methylbenzamide
PubChem CID165119206
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-2-methylbenzamide
SMILES[H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc(C4=CCN(/C(N)=N/[H])CC4)cc3C)c(C)c2)CC1
InChIInChI=1S/C27H33N7O/c1-17-15-21(19-7-11-33(12-8-19)26(28)29)3-5-23(17)25(35)32-24-6-4-22(16-18(24)2)20-9-13-34(14-10-20)27(30)31/h3-7,9,15-16H,8,10-14H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)
InChIKeyUDMLJTQJKHBOHT-UHFFFAOYSA-N
XLogP3.52
TPSA135.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.52
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-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-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-(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-fluorophenyl]-2-methylbenzamide
CID 165119238
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(methylamino)ethyl]phenyl]benzamide
CID 165118071
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-chlorophenyl]-3-chlorobenzamide
CID 165118527
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
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
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
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
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-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate
CID 174166686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc(C4=CCN(/C(N)=N/[H])CC4)cc3C)c(C)c2)CC1.
What is the InChIKey of 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?
The InChIKey is UDMLJTQJKHBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-17-15-21(19-7-11-33(12-8-19)26(28)29)3-5-23(17)25(35)32-24-6-4-22(16-18(24)2)20-9-13-34(14-10-20)27(30)31/h3-7,9,15-16H,8,10-14H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 471.61 g/mol, XLogP of 3.52, 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-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 165119206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).