N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride

C18H29ClN4O2 — CID 11451494

IUPACN-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCc1ccc(CN(N)C(=O)NC2CCCCCC2)cc1.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-14(23)20-12-15-8-10-16(11-9-15)13-22(19)18(24)21-17-6-4-2-3-5-7-17;/h8-11,17H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,24);1H
InChIKeyHKLAYIHQJWHGSG-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.85
Rot. Bonds5

About N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride

N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride (PubChem CID 11451494) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride
PubChem CID11451494
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC NameN-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCc1ccc(CN(N)C(=O)NC2CCCCCC2)cc1.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-14(23)20-12-15-8-10-16(11-9-15)13-22(19)18(24)21-17-6-4-2-3-5-7-17;/h8-11,17H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,24);1H
InChIKeyHKLAYIHQJWHGSG-UHFFFAOYSA-N
XLogP2.85
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[amino-[cyclopentyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]acetamide;hydrochloride
CID 11314234
N-[(4-cyclopentylphenyl)methyl]acetamide
CID 66695215
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195613
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
4-[(cyclooctylcarbamoylamino)methyl]-N,N-dimethylbenzamide
CID 86992768
2-(cyclohexylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 108993564
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclohexylurea
CID 62500632
N'-cycloheptyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945749
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
4-(acetamidomethyl)-N-(4-methylcyclohexyl)benzamide
CID 17431349
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride?
The IUPAC name of N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride (CID 11451494) is N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride?
The canonical SMILES for N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride is CC(=O)NCc1ccc(CN(N)C(=O)NC2CCCCCC2)cc1.Cl.
What is the InChIKey of N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride?
The InChIKey is HKLAYIHQJWHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.ClH/c1-14(23)20-12-15-8-10-16(11-9-15)13-22(19)18(24)21-17-6-4-2-3-5-7-17;/h8-11,17H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,24);1H.
What are the key properties of N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride?
N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 11451494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).