2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide

C22H28Cl2N4O2 — CID 158072926

IUPAC2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide
SMILESCN(C)CC(=O)Nc1ccc(NC(=O)Cc2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C22H28Cl2N4O2/c1-27(2)16-22(30)26-19-7-5-18(6-8-19)25-21(29)15-17-3-9-20(10-4-17)28(13-11-23)14-12-24/h3-10H,11-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyCRPMSXGRPAIRRR-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.65
Rot. Bonds11

About 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide

2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide (PubChem CID 158072926) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide
PubChem CID158072926
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide
SMILESCN(C)CC(=O)Nc1ccc(NC(=O)Cc2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C22H28Cl2N4O2/c1-27(2)16-22(30)26-19-7-5-18(6-8-19)25-21(29)15-17-3-9-20(10-4-17)28(13-11-23)14-12-24/h3-10H,11-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyCRPMSXGRPAIRRR-UHFFFAOYSA-N
XLogP3.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-cyclopenta-1,4-dien-1-ylacetamide;cyclopenta-1,3-diene;iron(2+)
CID 3052345
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[4-(diethylamino)-2-oxobutyl]phenyl]acetamide;2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[3-(diethylamino)-2-oxopropyl]phenyl]acetamide;2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[4-(dimethylamino)-2-oxobutyl]phenyl]acetamide;2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[3-(dimethylamino)-2-oxopropyl]phenyl]acetamide
CID 157444124
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2-(3-methylphenyl)acetamide
CID 71985828
2-[4-[acetyl(methyl)amino]phenyl]-N-[4-(diethylamino)phenyl]acetamide
CID 110674963
2-[4-[(2-chloroacetyl)amino]phenyl]-N,N-dimethylacetamide
CID 43699528
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54844057
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide?
The IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide (CID 158072926) is 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide.
What is the SMILES notation for 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide?
The canonical SMILES for 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide is CN(C)CC(=O)Nc1ccc(NC(=O)Cc2ccc(N(CCCl)CCCl)cc2)cc1.
What is the InChIKey of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide?
The InChIKey is CRPMSXGRPAIRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c1-27(2)16-22(30)26-19-7-5-18(6-8-19)25-21(29)15-17-3-9-20(10-4-17)28(13-11-23)14-12-24/h3-10H,11-16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide?
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide has a molecular weight of 451.40 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide is sourced from PubChem (CID 158072926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).