3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide

C25H40N6O — CID 111995975

IUPAC3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCCC(C(=O)NC2CC2)C1
InChIInChI=1S/C25H40N6O/c1-2-26-25(30-22-9-7-8-20(17-22)24(32)29-21-10-11-21)28-18-19-12-13-27-23(16-19)31-14-5-3-4-6-15-31/h12-13,16,20-22H,2-11,14-15,17-18H2,1H3,(H,29,32)(H2,26,28,30)
InChIKeyOSWAWBCRUAVPNV-UHFFFAOYSA-N
MW440.64 g/mol
LogP3.35
Rot. Bonds7

About 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide

3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide (PubChem CID 111995975) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
PubChem CID111995975
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCCC(C(=O)NC2CC2)C1
InChIInChI=1S/C25H40N6O/c1-2-26-25(30-22-9-7-8-20(17-22)24(32)29-21-10-11-21)28-18-19-12-13-27-23(16-19)31-14-5-3-4-6-15-31/h12-13,16,20-22H,2-11,14-15,17-18H2,1H3,(H,29,32)(H2,26,28,30)
InChIKeyOSWAWBCRUAVPNV-UHFFFAOYSA-N
XLogP3.35
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide with MolForge

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Related Compounds

1-ethyl-3-(4-methylcyclohexyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111256415
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111985312
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992770
ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328872
N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111998801
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111140293
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993796
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111189806
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924220
N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111996479

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide?
The IUPAC name of 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide (CID 111995975) is 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCCC(C(=O)NC2CC2)C1.
What is the InChIKey of 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide?
The InChIKey is OSWAWBCRUAVPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O/c1-2-26-25(30-22-9-7-8-20(17-22)24(32)29-21-10-11-21)28-18-19-12-13-27-23(16-19)31-14-5-3-4-6-15-31/h12-13,16,20-22H,2-11,14-15,17-18H2,1H3,(H,29,32)(H2,26,28,30).
What are the key properties of 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide?
3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide has a molecular weight of 440.64 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide is sourced from PubChem (CID 111995975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).