2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

C25H32ClN3O2 — CID 93128597

IUPAC2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@H](C)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H32ClN3O2/c1-16(2)17(3)29(25(31)21-8-6-7-9-22(21)26)15-19-14-20(12-13-23(19)28(4)5)27-24(30)18-10-11-18/h6-9,12-14,16-18H,10-11,15H2,1-5H3,(H,27,30)/t17-/m0/s1
InChIKeyZBRFKQKHNSGXQP-KRWDZBQOSA-N
MW442.00 g/mol
LogP5.44
Rot. Bonds8

About 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 93128597) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID93128597
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@H](C)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H32ClN3O2/c1-16(2)17(3)29(25(31)21-8-6-7-9-22(21)26)15-19-14-20(12-13-23(19)28(4)5)27-24(30)18-10-11-18/h6-9,12-14,16-18H,10-11,15H2,1-5H3,(H,27,30)/t17-/m0/s1
InChIKeyZBRFKQKHNSGXQP-KRWDZBQOSA-N
XLogP5.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 93128597) is 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is CC(C)[C@H](C)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is ZBRFKQKHNSGXQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-16(2)17(3)29(25(31)21-8-6-7-9-22(21)26)15-19-14-20(12-13-23(19)28(4)5)27-24(30)18-10-11-18/h6-9,12-14,16-18H,10-11,15H2,1-5H3,(H,27,30)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 442.00 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 93128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).