(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide

C21H36N2O — CID 67621306

IUPAC(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide
SMILESCCCCCCCc1ccc(C(N)[C@@H](CCCC)CC(N)=O)cc1
InChIInChI=1S/C21H36N2O/c1-3-5-7-8-9-10-17-12-14-18(15-13-17)21(23)19(11-6-4-2)16-20(22)24/h12-15,19,21H,3-11,16,23H2,1-2H3,(H2,22,24)/t19-,21?/m0/s1
InChIKeyUCSISJNSZHCSBU-ZQRQZVKFSA-N
MW332.53 g/mol
LogP4.88
Rot. Bonds13

About (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide

(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide (PubChem CID 67621306) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide.

Molecular Properties

Compound Name(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide
PubChem CID67621306
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide
SMILESCCCCCCCc1ccc(C(N)[C@@H](CCCC)CC(N)=O)cc1
InChIInChI=1S/C21H36N2O/c1-3-5-7-8-9-10-17-12-14-18(15-13-17)21(23)19(11-6-4-2)16-20(22)24/h12-15,19,21H,3-11,16,23H2,1-2H3,(H2,22,24)/t19-,21?/m0/s1
InChIKeyUCSISJNSZHCSBU-ZQRQZVKFSA-N
XLogP4.88
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-5-(4-octylphenyl)pentanoyl]-trihydroxyphosphanium
CID 91932974
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
bis(4-tridecylphenyl)methanol
CID 139673626
2,3-difluoro-1-(4-octylphenyl)octan-4-ol
CID 173344807
5-amino-5-(4-octylphenyl)pentane-1,3-diol
CID 70232291
4-octylbenzamide;hydrochloride
CID 131740255
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide?
The IUPAC name of (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide (CID 67621306) is (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide.
What is the SMILES notation for (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide?
The canonical SMILES for (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide is CCCCCCCc1ccc(C(N)[C@@H](CCCC)CC(N)=O)cc1.
What is the InChIKey of (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide?
The InChIKey is UCSISJNSZHCSBU-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H36N2O/c1-3-5-7-8-9-10-17-12-14-18(15-13-17)21(23)19(11-6-4-2)16-20(22)24/h12-15,19,21H,3-11,16,23H2,1-2H3,(H2,22,24)/t19-,21?/m0/s1.
What are the key properties of (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide?
(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide has a molecular weight of 332.53 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide is sourced from PubChem (CID 67621306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).