N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide

C27H39N3O2 — CID 143018159

IUPACN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc1
InChIInChI=1S/C27H39N3O2/c1-4-7-8-9-10-11-22-12-14-24(15-13-22)27(32)29-25-18-16-23(17-19-25)26(31)28-20-21-30(5-2)6-3/h12-19H,4-11,20-21H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyXVJUFXKHNOUQOI-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.52
Rot. Bonds14

About N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide

N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide (PubChem CID 143018159) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
PubChem CID143018159
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
SMILESCCCCCCCc1ccc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc1
InChIInChI=1S/C27H39N3O2/c1-4-7-8-9-10-11-22-12-14-24(15-13-22)27(32)29-25-18-16-23(17-19-25)26(31)28-20-21-30(5-2)6-3/h12-19H,4-11,20-21H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyXVJUFXKHNOUQOI-UHFFFAOYSA-N
XLogP5.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate
CID 24836459
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
CID 67188920
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-phenylbenzamide
CID 17229715
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
N-[2-(diethylamino)ethyl]-4-[2-(methylamino)ethyl]benzamide
CID 10564500
N-[2-[di(propan-2-yl)amino]ethyl]-4-pentylbenzamide
CID 70023627
3-bromo-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-methylbenzamide
CID 17229756
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 17229741
N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 17229819

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide?
The IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide (CID 143018159) is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide is CCCCCCCc1ccc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide?
The InChIKey is XVJUFXKHNOUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-4-7-8-9-10-11-22-12-14-24(15-13-22)27(32)29-25-18-16-23(17-19-25)26(31)28-20-21-30(5-2)6-3/h12-19H,4-11,20-21H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide?
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide has a molecular weight of 437.63 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide is sourced from PubChem (CID 143018159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).