2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide

C20H27ClN6O — CID 148992239

IUPAC2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide
SMILESCNC=CN(C)CNN(C)c1ccc(Nc2ccc(NC(=O)CCl)cc2)cc1
InChIInChI=1S/C20H27ClN6O/c1-22-12-13-26(2)15-23-27(3)19-10-8-17(9-11-19)24-16-4-6-18(7-5-16)25-20(28)14-21/h4-13,22-24H,14-15H2,1-3H3,(H,25,28)
InChIKeyPXXVKARZQNJTDB-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.13
Rot. Bonds10

About 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide

2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide (PubChem CID 148992239) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide
PubChem CID148992239
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide
SMILESCNC=CN(C)CNN(C)c1ccc(Nc2ccc(NC(=O)CCl)cc2)cc1
InChIInChI=1S/C20H27ClN6O/c1-22-12-13-26(2)15-23-27(3)19-10-8-17(9-11-19)24-16-4-6-18(7-5-16)25-20(28)14-21/h4-13,22-24H,14-15H2,1-3H3,(H,25,28)
InChIKeyPXXVKARZQNJTDB-UHFFFAOYSA-N
XLogP3.13
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 13013378
2-chloro-N-[4-[4-(dimethylamino)phenyl]sulfanylphenyl]acetamide
CID 139650052
1-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-[(E)-1-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propan-2-ylideneamino]benzene-1,4-diamine
CID 143565773
2-[4-[(2-chloroacetyl)amino]phenyl]-N,N-dimethylacetamide
CID 43699528
2-chloro-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2404780
2-chloro-N-[4-(N-ethylanilino)phenyl]acetamide
CID 11369740
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
2-chloro-N-[4-[1-(dimethylamino)ethylideneamino]phenyl]acetamide
CID 21392875
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
2-chloro-N-[4-(4-chlorophenoxy)phenyl]acetamide
CID 2782070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide (CID 148992239) is 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide is CNC=CN(C)CNN(C)c1ccc(Nc2ccc(NC(=O)CCl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide?
The InChIKey is PXXVKARZQNJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-22-12-13-26(2)15-23-27(3)19-10-8-17(9-11-19)24-16-4-6-18(7-5-16)25-20(28)14-21/h4-13,22-24H,14-15H2,1-3H3,(H,25,28).
What are the key properties of 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide?
2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide has a molecular weight of 402.93 g/mol, XLogP of 3.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-[methyl-[[methyl-[2-(methylamino)ethenyl]amino]methylamino]amino]anilino]phenyl]acetamide is sourced from PubChem (CID 148992239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).