3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide

C20H39N5O — CID 111324750

IUPAC3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(=O)NC1CCCC1
InChIInChI=1S/C20H39N5O/c1-2-21-20(22-13-9-17-25-15-7-3-4-8-16-25)23-14-12-19(26)24-18-10-5-6-11-18/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyVCDFGFJMVYJDJM-UHFFFAOYSA-N
MW365.57 g/mol
LogP2.26
Rot. Bonds9

About 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide

3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide (PubChem CID 111324750) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
PubChem CID111324750
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC Name3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(=O)NC1CCCC1
InChIInChI=1S/C20H39N5O/c1-2-21-20(22-13-9-17-25-15-7-3-4-8-16-25)23-14-12-19(26)24-18-10-5-6-11-18/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyVCDFGFJMVYJDJM-UHFFFAOYSA-N
XLogP2.26
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111370438
N-cyclohexyl-3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111188772
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
N-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111325367
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
1-cyclohexyl-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110959024
N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide
CID 111347772
N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111692491
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]butanamide
CID 111370291

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide (CID 111324750) is 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide is CCN/C(=N\CCCN1CCCCCC1)NCCC(=O)NC1CCCC1.
What is the InChIKey of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
The InChIKey is VCDFGFJMVYJDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O/c1-2-21-20(22-13-9-17-25-15-7-3-4-8-16-25)23-14-12-19(26)24-18-10-5-6-11-18/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23).
What are the key properties of 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide?
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide has a molecular weight of 365.57 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 111324750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).