1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea

C17H28N6O — CID 142103423

IUPAC1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILES[H]/N=C(/c1ccc(NC(=O)NCCCN2CCCCC2)cc1)N(C)N
InChIInChI=1S/C17H28N6O/c1-22(19)16(18)14-6-8-15(9-7-14)21-17(24)20-10-5-13-23-11-3-2-4-12-23/h6-9,18H,2-5,10-13,19H2,1H3,(H2,20,21,24)/b18-16-
InChIKeyAKEVKXSYEIYQTI-VLGSPTGOSA-N
MW332.45 g/mol
LogP1.81
Rot. Bonds6

About 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea

1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 142103423) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
PubChem CID142103423
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILES[H]/N=C(/c1ccc(NC(=O)NCCCN2CCCCC2)cc1)N(C)N
InChIInChI=1S/C17H28N6O/c1-22(19)16(18)14-6-8-15(9-7-14)21-17(24)20-10-5-13-23-11-3-2-4-12-23/h6-9,18H,2-5,10-13,19H2,1H3,(H2,20,21,24)/b18-16-
InChIKeyAKEVKXSYEIYQTI-VLGSPTGOSA-N
XLogP1.81
TPSA97.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
N,N,2-trimethyl-4-(2-piperidin-1-ylethylcarbamoylamino)benzamide
CID 71874325
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea (CID 142103423) is 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea is [H]/N=C(/c1ccc(NC(=O)NCCCN2CCCCC2)cc1)N(C)N.
What is the InChIKey of 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is AKEVKXSYEIYQTI-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H28N6O/c1-22(19)16(18)14-6-8-15(9-7-14)21-17(24)20-10-5-13-23-11-3-2-4-12-23/h6-9,18H,2-5,10-13,19H2,1H3,(H2,20,21,24)/b18-16-.
What are the key properties of 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea?
1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 332.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 142103423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).