1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C24H29ClN4O2 — CID 73292588

IUPAC1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(OCCN3CCCC3)ccc2CC1C
InChIInChI=1S/C24H29ClN4O2/c1-17-15-19-7-10-21(31-14-13-28-11-3-4-12-28)16-22(19)23(27-29(17)24(30)26-2)18-5-8-20(25)9-6-18/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,26,30)
InChIKeyAMFRSWDEJJBDJY-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 73292588) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID73292588
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(OCCN3CCCC3)ccc2CC1C
InChIInChI=1S/C24H29ClN4O2/c1-17-15-19-7-10-21(31-14-13-28-11-3-4-12-28)16-22(19)23(27-29(17)24(30)26-2)18-5-8-20(25)9-6-18/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,26,30)
InChIKeyAMFRSWDEJJBDJY-UHFFFAOYSA-N
XLogP4.15
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 90368394
1-(4-chlorophenyl)-N,4-dimethyl-8-pyridin-4-yl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73292399
1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123209696
1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 90040794
(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310173
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate
CID 18975192
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
7,8-dimethoxy-N,4-dimethyl-1-[4-(oxan-4-ylmethylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066636
2-amino-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]acetamide
CID 119891153

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 73292588) is 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(OCCN3CCCC3)ccc2CC1C.
What is the InChIKey of 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is AMFRSWDEJJBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-17-15-19-7-10-21(31-14-13-28-11-3-4-12-28)16-22(19)23(27-29(17)24(30)26-2)18-5-8-20(25)9-6-18/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 440.98 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,4-dimethyl-8-(2-pyrrolidin-1-ylethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 73292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).