(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide

C17H29N5O — CID 95562268

IUPAC(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide
SMILESC[C@H](CC(=O)N/C(N)=N/CCCc1ncc[nH]1)C1CCCCC1
InChIInChI=1S/C17H29N5O/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15/h10-11,13-14H,2-9,12H2,1H3,(H,19,20)(H3,18,21,22,23)/t13-/m1/s1
InChIKeyFIMXKRNPMASEEN-CYBMUJFWSA-N
MW319.45 g/mol
LogP2.38
Rot. Bonds7

About (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide

(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide (PubChem CID 95562268) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide.

Molecular Properties

Compound Name(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide
PubChem CID95562268
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide
SMILESC[C@H](CC(=O)N/C(N)=N/CCCc1ncc[nH]1)C1CCCCC1
InChIInChI=1S/C17H29N5O/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15/h10-11,13-14H,2-9,12H2,1H3,(H,19,20)(H3,18,21,22,23)/t13-/m1/s1
InChIKeyFIMXKRNPMASEEN-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide?
The IUPAC name of (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide (CID 95562268) is (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide.
What is the SMILES notation for (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide?
The canonical SMILES for (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide is C[C@H](CC(=O)N/C(N)=N/CCCc1ncc[nH]1)C1CCCCC1.
What is the InChIKey of (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide?
The InChIKey is FIMXKRNPMASEEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15/h10-11,13-14H,2-9,12H2,1H3,(H,19,20)(H3,18,21,22,23)/t13-/m1/s1.
What are the key properties of (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide?
(3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-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 (3R)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]butanamide is sourced from PubChem (CID 95562268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).