N-(4-chlorobutyl)-4-ethylbenzamide

C13H18ClNO — CID 106845476

IUPACN-(4-chlorobutyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCCCCCl)cc1
InChIInChI=1S/C13H18ClNO/c1-2-11-5-7-12(8-6-11)13(16)15-10-4-3-9-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyPWMRQDJLZRCYGY-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.00
Rot. Bonds6

About N-(4-chlorobutyl)-4-ethylbenzamide

N-(4-chlorobutyl)-4-ethylbenzamide (PubChem CID 106845476) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(4-chlorobutyl)-4-ethylbenzamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-4-ethylbenzamide
PubChem CID106845476
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(4-chlorobutyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCCCCCl)cc1
InChIInChI=1S/C13H18ClNO/c1-2-11-5-7-12(8-6-11)13(16)15-10-4-3-9-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyPWMRQDJLZRCYGY-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
ethane;4-ethyl-N-propylbenzamide
CID 142831348
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
4-ethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119499870
N-pentyl-4-propylbenzamide
CID 70894308
N-[3-(2-bromoethoxy)propyl]-4-ethylbenzamide
CID 114171510
N-hexyl-4-propylbenzamide
CID 70894310
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-4-ethylbenzamide?
The IUPAC name of N-(4-chlorobutyl)-4-ethylbenzamide (CID 106845476) is N-(4-chlorobutyl)-4-ethylbenzamide.
What is the SMILES notation for N-(4-chlorobutyl)-4-ethylbenzamide?
The canonical SMILES for N-(4-chlorobutyl)-4-ethylbenzamide is CCc1ccc(C(=O)NCCCCCl)cc1.
What is the InChIKey of N-(4-chlorobutyl)-4-ethylbenzamide?
The InChIKey is PWMRQDJLZRCYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-11-5-7-12(8-6-11)13(16)15-10-4-3-9-14/h5-8H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutyl)-4-ethylbenzamide?
N-(4-chlorobutyl)-4-ethylbenzamide has a molecular weight of 239.75 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-4-ethylbenzamide is sourced from PubChem (CID 106845476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).