4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide

C22H28Cl2N2O — CID 11524308

IUPAC4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN(CCCl)CCCl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28Cl2N2O/c1-25(2)21(27)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-16-26(17-14-23)18-15-24/h3-12H,13-18H2,1-2H3
InChIKeyMEMMMQLCUZFLLK-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.23
Rot. Bonds10

About 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide

4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 11524308) has the molecular formula C22H28Cl2N2O and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID11524308
Molecular FormulaC22H28Cl2N2O
Molecular Weight407.39 g/mol
Exact Mass406.16
IUPAC Name4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN(CCCl)CCCl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28Cl2N2O/c1-25(2)21(27)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-16-26(17-14-23)18-15-24/h3-12H,13-18H2,1-2H3
InChIKeyMEMMMQLCUZFLLK-UHFFFAOYSA-N
XLogP4.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-4-oxo-3,3-diphenylbutanoic acid
CID 101017152
N,N-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide
CID 3030672
N,N-dimethyl-4-(2-methylpiperidin-1-yl)-2,2-diphenylbutanamide
CID 57291620
N,N-dimethyl-2,2-diphenyl-4-(4-phenylpiperidin-1-yl)butanamide;ethane
CID 142899302
ethane;4-[4-(4-hydroxybutyl)triazol-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 164916974
6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid
CID 170636634
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446
2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825
2-[bis(2-chloroethyl)amino]-N-methyl-N-phenylacetamide
CID 15344
CID 164916965
CID 164916965
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
4-[bis(prop-2-enyl)amino]-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one
CID 110173878

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide (CID 11524308) is 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide is CN(C)C(=O)C(CCN(CCCl)CCCl)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is MEMMMQLCUZFLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O/c1-25(2)21(27)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-16-26(17-14-23)18-15-24/h3-12H,13-18H2,1-2H3.
What are the key properties of 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 407.39 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 11524308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).