1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea

C21H33N7O — CID 54176524

IUPAC1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea
SMILES[H]/N=C(\N)c1cccc(N(C(=O)NC2CCCCCC2)C2CCN(/C(N)=N/[H])CC2)c1
InChIInChI=1S/C21H33N7O/c22-19(23)15-6-5-9-18(14-15)28(17-10-12-27(13-11-17)20(24)25)21(29)26-16-7-3-1-2-4-8-16/h5-6,9,14,16-17H,1-4,7-8,10-13H2,(H3,22,23)(H3,24,25)(H,26,29)
InChIKeyOYTXYZVGZHQRLD-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds4

About 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea

1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea (PubChem CID 54176524) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea
PubChem CID54176524
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea
SMILES[H]/N=C(\N)c1cccc(N(C(=O)NC2CCCCCC2)C2CCN(/C(N)=N/[H])CC2)c1
InChIInChI=1S/C21H33N7O/c22-19(23)15-6-5-9-18(14-15)28(17-10-12-27(13-11-17)20(24)25)21(29)26-16-7-3-1-2-4-8-16/h5-6,9,14,16-17H,1-4,7-8,10-13H2,(H3,22,23)(H3,24,25)(H,26,29)
InChIKeyOYTXYZVGZHQRLD-UHFFFAOYSA-N
XLogP2.57
TPSA135.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea
CID 70087612
4-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]carbamoyl]benzoic acid
CID 20585828
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid
CID 86675973
N-(1-carbamimidoylpiperidin-4-yl)-4-ethylbenzamide
CID 70653799
3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
CID 55142333
N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide
CID 101104395
3-(2-formylpiperidin-1-yl)benzenecarboximidamide
CID 142030266
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
2-[(3-carbamimidoylphenyl)sulfonylamino]-N-cyclohexylacetamide;2,2,2-trifluoroacetic acid
CID 71476910
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
N-[3-(3-carbamoylphenyl)phenyl]-N-cyclohexylcarbamate
CID 71302923

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea (CID 54176524) is 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea is [H]/N=C(\N)c1cccc(N(C(=O)NC2CCCCCC2)C2CCN(/C(N)=N/[H])CC2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea?
The InChIKey is OYTXYZVGZHQRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c22-19(23)15-6-5-9-18(14-15)28(17-10-12-27(13-11-17)20(24)25)21(29)26-16-7-3-1-2-4-8-16/h5-6,9,14,16-17H,1-4,7-8,10-13H2,(H3,22,23)(H3,24,25)(H,26,29).
What are the key properties of 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea?
1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea has a molecular weight of 399.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea is sourced from PubChem (CID 54176524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).