(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride

C20H29ClN4O3 — CID 120631889

IUPAC(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-13-10-15(8-9-21-13)20(27)23(3)12-19(26)24-14(2)11-18(25)22-16-6-4-5-7-17(16)24;/h4-7,13-15,21H,8-12H2,1-3H3,(H,22,25);1H/t13-,14?,15-;/m0./s1
InChIKeyLDOQNIQDMJZQPI-LLENVHRFSA-N
MW408.93 g/mol
LogP2.02
Rot. Bonds3

About (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120631889) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120631889
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)[C@H]1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-13-10-15(8-9-21-13)20(27)23(3)12-19(26)24-14(2)11-18(25)22-16-6-4-5-7-17(16)24;/h4-7,13-15,21H,8-12H2,1-3H3,(H,22,25);1H/t13-,14?,15-;/m0./s1
InChIKeyLDOQNIQDMJZQPI-LLENVHRFSA-N
XLogP2.02
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzamide
CID 42927689
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 42281324
4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 42281330
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 40856134
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604
N-(2-chlorophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 17494997
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]pyrazine-2-carboxamide
CID 42927673
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-2-(4-methylphenoxy)acetamide
CID 42927653
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
2-(4-fluorophenoxy)-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]acetamide
CID 17406803
5-[2-[(3-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42927843

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride (CID 120631889) is (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride is CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)[C@H]1CCN[C@@H](C)C1.Cl.
What is the InChIKey of (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is LDOQNIQDMJZQPI-LLENVHRFSA-N. The full InChI is InChI=1S/C20H28N4O3.ClH/c1-13-10-15(8-9-21-13)20(27)23(3)12-19(26)24-14(2)11-18(25)22-16-6-4-5-7-17(16)24;/h4-7,13-15,21H,8-12H2,1-3H3,(H,22,25);1H/t13-,14?,15-;/m0./s1.
What are the key properties of (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).