1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea

C27H37N5O — CID 18630710

IUPAC1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)NC2(C3CCN(Cc4ccccc4)CC3)CCCCCC2)c1
InChIInChI=1S/C27H37N5O/c28-25(29)22-11-8-12-24(19-22)30-26(33)31-27(15-6-1-2-7-16-27)23-13-17-32(18-14-23)20-21-9-4-3-5-10-21/h3-5,8-12,19,23H,1-2,6-7,13-18,20H2,(H3,28,29)(H2,30,31,33)
InChIKeyFERRBNMTYQKGHO-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.10
Rot. Bonds6

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

1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea (PubChem CID 18630710) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea.

Molecular Properties

Compound Name1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea
PubChem CID18630710
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)NC2(C3CCN(Cc4ccccc4)CC3)CCCCCC2)c1
InChIInChI=1S/C27H37N5O/c28-25(29)22-11-8-12-24(19-22)30-26(33)31-27(15-6-1-2-7-16-27)23-13-17-32(18-14-23)20-21-9-4-3-5-10-21/h3-5,8-12,19,23H,1-2,6-7,13-18,20H2,(H3,28,29)(H2,30,31,33)
InChIKeyFERRBNMTYQKGHO-UHFFFAOYSA-N
XLogP5.10
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.10
H-Bond Donors ≤ 54
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)-3-[1-[(4-carbamimidoylphenyl)methyl]cycloheptyl]urea
CID 18630705
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
1-(1-benzylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902615
3-[(1-benzylpyrrolidin-2-yl)methylcarbamoylamino]benzamide
CID 136525958
1-(1-benzylpiperidin-3-yl)-1-(3-carbamimidoylphenyl)-3-cycloheptylurea
CID 70087612
3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 53283593
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 63158889
3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281808
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
CID 81198749

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea?
The IUPAC name of 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea (CID 18630710) is 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea.
What is the SMILES notation for 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea?
The canonical SMILES for 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea is [H]/N=C(\N)c1cccc(NC(=O)NC2(C3CCN(Cc4ccccc4)CC3)CCCCCC2)c1.
What is the InChIKey of 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea?
The InChIKey is FERRBNMTYQKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c28-25(29)22-11-8-12-24(19-22)30-26(33)31-27(15-6-1-2-7-16-27)23-13-17-32(18-14-23)20-21-9-4-3-5-10-21/h3-5,8-12,19,23H,1-2,6-7,13-18,20H2,(H3,28,29)(H2,30,31,33).
What are the key properties of 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea?
1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea has a molecular weight of 447.63 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea is sourced from PubChem (CID 18630710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).