[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone

C21H25Cl2NO2 — CID 23343318

IUPAC[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C21H25Cl2NO2/c1-2-3-16-26-20-10-6-18(7-11-20)21(25)17-4-8-19(9-5-17)24(14-12-22)15-13-23/h4-11H,2-3,12-16H2,1H3
InChIKeySVMNTNIQWHTSAN-UHFFFAOYSA-N
MW394.34 g/mol
LogP5.38
Rot. Bonds11

About [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone

[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone (PubChem CID 23343318) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
PubChem CID23343318
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Name[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C21H25Cl2NO2/c1-2-3-16-26-20-10-6-18(7-11-20)21(25)17-4-8-19(9-5-17)24(14-12-22)15-13-23/h4-11H,2-3,12-16H2,1H3
InChIKeySVMNTNIQWHTSAN-UHFFFAOYSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
CID 169189487
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
bis[4-[decyl(ethyl)amino]phenyl]methanone
CID 150764383
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
CID 154595634
CID 154595634
(4-butoxybenzoyl)-methanidylazanium
CID 59280565
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
(3,5-dipropoxyphenyl)-(4-propoxyphenyl)methanone
CID 135325812

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone?
The IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone (CID 23343318) is [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone.
What is the SMILES notation for [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone?
The canonical SMILES for [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)c2ccc(N(CCCl)CCCl)cc2)cc1.
What is the InChIKey of [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone?
The InChIKey is SVMNTNIQWHTSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2/c1-2-3-16-26-20-10-6-18(7-11-20)21(25)17-4-8-19(9-5-17)24(14-12-22)15-13-23/h4-11H,2-3,12-16H2,1H3.
What are the key properties of [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone?
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone has a molecular weight of 394.34 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone is sourced from PubChem (CID 23343318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).