7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride

C22H31ClN4O2 — CID 119719678

IUPAC7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)CCCCCCN)c2)c1.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-17-8-6-10-19(14-17)25-22(28)26-20-11-7-9-18(15-20)16-24-21(27)12-4-2-3-5-13-23;/h6-11,14-15H,2-5,12-13,16,23H2,1H3,(H,24,27)(H2,25,26,28);1H
InChIKeySYXBBHPCNDKHPZ-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.59
Rot. Bonds10

About 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride

7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride (PubChem CID 119719678) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride.

Molecular Properties

Compound Name7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride
PubChem CID119719678
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)CCCCCCN)c2)c1.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-17-8-6-10-19(14-17)25-22(28)26-20-11-7-9-18(15-20)16-24-21(27)12-4-2-3-5-13-23;/h6-11,14-15H,2-5,12-13,16,23H2,1H3,(H,24,27)(H2,25,26,28);1H
InChIKeySYXBBHPCNDKHPZ-UHFFFAOYSA-N
XLogP4.59
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55958052
4-methoxy-N-[4-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxobutyl]benzamide
CID 55958304
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55817540
(2S)-2-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]butanamide
CID 119287307
4-amino-N-[2-(3-ethylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119312069
N-[3-[(3-aminopropanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119301478
N-[3-[(7-aminoheptanoylamino)methyl]phenyl]oxolane-2-carboxamide
CID 119751979
3-(3-chloro-4-methoxyphenyl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]propanamide
CID 55958053
N-[3-(ethylaminomethyl)phenyl]-2-[(3-methylphenyl)carbamoylamino]acetamide;hydrochloride
CID 119438626
1-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]cyclohexane-1-carboxamide
CID 119287309
4-amino-N-[2-(3-ethylanilino)-2-oxoethyl]butanamide
CID 119312070
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride?
The IUPAC name of 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride (CID 119719678) is 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride.
What is the SMILES notation for 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride?
The canonical SMILES for 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)CCCCCCN)c2)c1.Cl.
What is the InChIKey of 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride?
The InChIKey is SYXBBHPCNDKHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c1-17-8-6-10-19(14-17)25-22(28)26-20-11-7-9-18(15-20)16-24-21(27)12-4-2-3-5-13-23;/h6-11,14-15H,2-5,12-13,16,23H2,1H3,(H,24,27)(H2,25,26,28);1H.
What are the key properties of 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride?
7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride is sourced from PubChem (CID 119719678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).