2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide

C20H39N5O — CID 111325368

IUPAC2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCCCN1CCCCCC1
InChIInChI=1S/C20H39N5O/c1-2-21-20(22-13-10-16-25-14-8-3-4-9-15-25)23-17-19(26)24-18-11-6-5-7-12-18/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyNFMNAXWKYMHCOB-UHFFFAOYSA-N
MW365.57 g/mol
LogP2.26
Rot. Bonds8

About 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide (PubChem CID 111325368) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
PubChem CID111325368
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC Name2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCCCN1CCCCCC1
InChIInChI=1S/C20H39N5O/c1-2-21-20(22-13-10-16-25-14-8-3-4-9-15-25)23-17-19(26)24-18-11-6-5-7-12-18/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23)
InChIKeyNFMNAXWKYMHCOB-UHFFFAOYSA-N
XLogP2.26
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111325367
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
N-cyclohexyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904839
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 111626949
N-cyclohexyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110940777
N-cyclohexyl-2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111868426
N-cyclohexyl-2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111321279
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide?
The IUPAC name of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide (CID 111325368) is 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide is CCN/C(=N\CC(=O)NC1CCCCC1)NCCCN1CCCCCC1.
What is the InChIKey of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide?
The InChIKey is NFMNAXWKYMHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O/c1-2-21-20(22-13-10-16-25-14-8-3-4-9-15-25)23-17-19(26)24-18-11-6-5-7-12-18/h18H,2-17H2,1H3,(H,24,26)(H2,21,22,23).
What are the key properties of 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide?
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide has a molecular weight of 365.57 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 111325368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).