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

C27H36ClN3O2 — CID 93128603

IUPAC2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@H](C)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C27H36ClN3O2/c1-18(2)19(3)31(27(33)23-12-8-9-13-24(23)28)17-21-16-22(14-15-25(21)30(4)5)29-26(32)20-10-6-7-11-20/h8-9,12-16,18-20H,6-7,10-11,17H2,1-5H3,(H,29,32)/t19-/m0/s1
InChIKeyRHKYXEVKFVDLDR-IBGZPJMESA-N
MW470.06 g/mol
LogP6.22
Rot. Bonds8

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

2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 93128603) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID93128603
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC Name2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@H](C)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C27H36ClN3O2/c1-18(2)19(3)31(27(33)23-12-8-9-13-24(23)28)17-21-16-22(14-15-25(21)30(4)5)29-26(32)20-10-6-7-11-20/h8-9,12-16,18-20H,6-7,10-11,17H2,1-5H3,(H,29,32)/t19-/m0/s1
InChIKeyRHKYXEVKFVDLDR-IBGZPJMESA-N
XLogP6.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.22
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-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
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
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
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
N-butan-2-yl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817281
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 93128603) is 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is CC(C)[C@H](C)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is RHKYXEVKFVDLDR-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-18(2)19(3)31(27(33)23-12-8-9-13-24(23)28)17-21-16-22(14-15-25(21)30(4)5)29-26(32)20-10-6-7-11-20/h8-9,12-16,18-20H,6-7,10-11,17H2,1-5H3,(H,29,32)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?
2-chloro-N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 470.06 g/mol, XLogP of 6.22, 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-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 93128603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).