1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea

C23H30N6O — CID 18630705

IUPAC1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea
SMILES[H]/N=C(\N)c1ccc(CC2(NC(=O)Nc3cccc(/C(N)=N/[H])c3)CCCCCC2)cc1
InChIInChI=1S/C23H30N6O/c24-20(25)17-10-8-16(9-11-17)15-23(12-3-1-2-4-13-23)29-22(30)28-19-7-5-6-18(14-19)21(26)27/h5-11,14H,1-4,12-13,15H2,(H3,24,25)(H3,26,27)(H2,28,29,30)
InChIKeyLIKRTOZWCCKPCP-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.71
Rot. Bonds6

About 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea

1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea (PubChem CID 18630705) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea
PubChem CID18630705
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea
SMILES[H]/N=C(\N)c1ccc(CC2(NC(=O)Nc3cccc(/C(N)=N/[H])c3)CCCCCC2)cc1
InChIInChI=1S/C23H30N6O/c24-20(25)17-10-8-16(9-11-17)15-23(12-3-1-2-4-13-23)29-22(30)28-19-7-5-6-18(14-19)21(26)27/h5-11,14H,1-4,12-13,15H2,(H3,24,25)(H3,26,27)(H2,28,29,30)
InChIKeyLIKRTOZWCCKPCP-UHFFFAOYSA-N
XLogP3.71
TPSA140.87 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 53.71
H-Bond Donors ≤ 56
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-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea
CID 18630710
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
1-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107809508
1-(3-acetylphenyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 51104053
1-[1-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)urea
CID 63767680
3-[[3-[[(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoyl]amino]benzoyl]amino]propanoic acid
CID 67827969
(1-benzylcyclopentyl)urea
CID 86790395
1-[1-(hydroxymethyl)cyclohexyl]-3-(3-methoxyphenyl)urea
CID 62521313
3-[[2-(1-aminocyclohexyl)acetyl]amino]benzamide
CID 64678413
1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
CID 67768152
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
1-[1-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 62520319

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea (CID 18630705) is 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea is [H]/N=C(\N)c1ccc(CC2(NC(=O)Nc3cccc(/C(N)=N/[H])c3)CCCCCC2)cc1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea?
The InChIKey is LIKRTOZWCCKPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c24-20(25)17-10-8-16(9-11-17)15-23(12-3-1-2-4-13-23)29-22(30)28-19-7-5-6-18(14-19)21(26)27/h5-11,14H,1-4,12-13,15H2,(H3,24,25)(H3,26,27)(H2,28,29,30).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea?
1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea has a molecular weight of 406.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea is sourced from PubChem (CID 18630705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).