(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide

C18H34N4O — CID 135035821

IUPAC(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(C)/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C18H34N4O/c1-14(17(23)19-2)22(3)18(20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h14-16H,4-13H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKeyMOLHYDLQYRPSJU-AWEZNQCLSA-N
MW322.50 g/mol
LogP2.66
Rot. Bonds4

About (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide

(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide (PubChem CID 135035821) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide
PubChem CID135035821
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(C)/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C18H34N4O/c1-14(17(23)19-2)22(3)18(20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h14-16H,4-13H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
InChIKeyMOLHYDLQYRPSJU-AWEZNQCLSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[(cyclohexylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036351
2-[[N-(1-cyclohexylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112054278
2-[[(cyclohexylamino)-(5,5,5-trifluoropentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 112429620
2-[[(cyclohexylamino)-(5,5,5-trifluoropentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 112429621
N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide
CID 163677187
2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide
CID 164529462
2-(cyclohexylamino)-1-methyl-4H-imidazol-5-one
CID 168147361
2-(cyclohexylamino)-1-methyl-4H-imidazol-5-one;ethane;propane
CID 168239482
2-[(N'-cyclohexylcarbamimidoyl)amino]-N-propylpropanamide
CID 55064162
2-[(N'-cyclohexylcarbamimidoyl)amino]-N-ethylpropanamide
CID 55064163
N'-cyclohexyl-2-methyl-3-oxopiperazine-1-carboximidamide
CID 55216132
N'-cyclohexyl-2-ethyl-3-oxopiperazine-1-carboximidamide
CID 55216929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide (CID 135035821) is (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide is CNC(=O)[C@H](C)N(C)/C(=N\C1CCCCC1)NC1CCCCC1.
What is the InChIKey of (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide?
The InChIKey is MOLHYDLQYRPSJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H34N4O/c1-14(17(23)19-2)22(3)18(20-15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h14-16H,4-13H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide?
(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide has a molecular weight of 322.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)-methylamino]-N-methylpropanamide is sourced from PubChem (CID 135035821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).