2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide

C24H30ClN3O3 — CID 46138326

IUPAC2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C24H30ClN3O3/c1-27(2)22-12-11-19(26-23(29)17-7-6-8-17)15-18(22)16-28(13-14-31-3)24(30)20-9-4-5-10-21(20)25/h4-5,9-12,15,17H,6-8,13-14,16H2,1-3H3,(H,26,29)
InChIKeyHBDQCWOLGNOKDB-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.43
Rot. Bonds9

About 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide

2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 46138326) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
PubChem CID46138326
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C24H30ClN3O3/c1-27(2)22-12-11-19(26-23(29)17-7-6-8-17)15-18(22)16-28(13-14-31-3)24(30)20-9-4-5-10-21(20)25/h4-5,9-12,15,17H,6-8,13-14,16H2,1-3H3,(H,26,29)
InChIKeyHBDQCWOLGNOKDB-UHFFFAOYSA-N
XLogP4.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128603
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128322
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42816293
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
5-(cyclopentanecarbonylamino)-2-(dimethylamino)-N,N-diethylbenzamide
CID 811746
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
CID 24719176
5-(cyclopropanecarbonylamino)-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 42747574

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide (CID 46138326) is 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide is COCCN(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is HBDQCWOLGNOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-27(2)22-12-11-19(26-23(29)17-7-6-8-17)15-18(22)16-28(13-14-31-3)24(30)20-9-4-5-10-21(20)25/h4-5,9-12,15,17H,6-8,13-14,16H2,1-3H3,(H,26,29).
What are the key properties of 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide?
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 443.98 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 46138326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).