1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea

C27H37N5O — CID 70087612

IUPAC1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea
SMILES[H]/N=C(\N)c1cccc(N(C(=O)NC2CCCCCC2)C2CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C27H37N5O/c28-26(29)22-12-8-15-24(18-22)32(27(33)30-23-13-6-1-2-7-14-23)25-16-9-17-31(20-25)19-21-10-4-3-5-11-21/h3-5,8,10-12,15,18,23,25H,1-2,6-7,9,13-14,16-17,19-20H2,(H3,28,29)(H,30,33)
InChIKeyFKZGEOBDORURTI-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.87
Rot. Bonds6

About 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea

1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea (PubChem CID 70087612) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea
PubChem CID70087612
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea
SMILES[H]/N=C(\N)c1cccc(N(C(=O)NC2CCCCCC2)C2CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C27H37N5O/c28-26(29)22-12-8-15-24(18-22)32(27(33)30-23-13-6-1-2-7-14-23)25-16-9-17-31(20-25)19-21-10-4-3-5-11-21/h3-5,8,10-12,15,18,23,25H,1-2,6-7,9,13-14,16-17,19-20H2,(H3,28,29)(H,30,33)
InChIKeyFKZGEOBDORURTI-UHFFFAOYSA-N
XLogP4.87
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.87
H-Bond Donors ≤ 53
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-(3-carbamimidoylphenyl)-1-(1-carbamimidoylpiperidin-4-yl)-3-cycloheptylurea
CID 54176524
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
(3S)-1-[(3-carbamoylphenyl)methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 94798301
1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea
CID 18630710
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
CID 81198749
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977
3-[(3,4-dimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 63610928
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
4-[4-[(1-benzylpiperidin-3-yl)carbamoyl]phenoxy]benzamide
CID 56545592
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-cyclopropylacetamide
CID 66565237
3-[(3R)-1-benzylpiperidin-3-yl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
CID 92574817

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea (CID 70087612) is 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea is [H]/N=C(\N)c1cccc(N(C(=O)NC2CCCCCC2)C2CCCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea?
The InChIKey is FKZGEOBDORURTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c28-26(29)22-12-8-15-24(18-22)32(27(33)30-23-13-6-1-2-7-14-23)25-16-9-17-31(20-25)19-21-10-4-3-5-11-21/h3-5,8,10-12,15,18,23,25H,1-2,6-7,9,13-14,16-17,19-20H2,(H3,28,29)(H,30,33).
What are the key properties of 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea?
1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea has a molecular weight of 447.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea is sourced from PubChem (CID 70087612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).