(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide

C17H29N5O — CID 46887043

IUPAC(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
SMILESC[C@@H](CC(=O)N/C(N)=N/CCCc1cnc[nH]1)C1CCCCC1
InChIInChI=1S/C17H29N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h11-14H,2-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
InChIKeyGVGOZYJHWUIVHV-ZDUSSCGKSA-N
MW319.45 g/mol
LogP2.38
Rot. Bonds7

About (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide

(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide (PubChem CID 46887043) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide.

Molecular Properties

Compound Name(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
PubChem CID46887043
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
SMILESC[C@@H](CC(=O)N/C(N)=N/CCCc1cnc[nH]1)C1CCCCC1
InChIInChI=1S/C17H29N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h11-14H,2-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
InChIKeyGVGOZYJHWUIVHV-ZDUSSCGKSA-N
XLogP2.38
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.38
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

(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide
CID 95562268
4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)
CID 25149514
(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylbutanamide
CID 46887115
N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954321
1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 25150701
1-cyclohexyl-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232163
N-cyclopentyl-2-(1H-imidazol-5-yl)acetamide
CID 110684053
3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
CID 10039338
N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 42625306
(2S,3aS,7aS)-1-[(2S)-2-(cyclohexylamino)propanoyl]-N-[3-(1H-imidazol-5-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;dihydrochloride
CID 18665290
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate
CID 56851608

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
The IUPAC name of (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide (CID 46887043) is (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide.
What is the SMILES notation for (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
The canonical SMILES for (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide is C[C@@H](CC(=O)N/C(N)=N/CCCc1cnc[nH]1)C1CCCCC1.
What is the InChIKey of (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
The InChIKey is GVGOZYJHWUIVHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h11-14H,2-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide has a molecular weight of 319.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide is sourced from PubChem (CID 46887043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).