N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide

C25H31N5O3 — CID 92770087

IUPACN-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCN(C)CC2)cc1OC
InChIInChI=1S/C25H31N5O3/c1-17-24(18-9-10-21(32-3)22(15-18)33-4)25(27-20-8-6-5-7-19(20)26-17)28-23(31)16-30-13-11-29(2)12-14-30/h5-10,15,24H,11-14,16H2,1-4H3,(H,27,28,31)/t24-/m0/s1
InChIKeyKLVXFOUOZQMEMI-DEOSSOPVSA-N
MW449.56 g/mol
LogP2.99
Rot. Bonds5

About N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 92770087) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID92770087
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCN(C)CC2)cc1OC
InChIInChI=1S/C25H31N5O3/c1-17-24(18-9-10-21(32-3)22(15-18)33-4)25(27-20-8-6-5-7-19(20)26-17)28-23(31)16-30-13-11-29(2)12-14-30/h5-10,15,24H,11-14,16H2,1-4H3,(H,27,28,31)/t24-/m0/s1
InChIKeyKLVXFOUOZQMEMI-DEOSSOPVSA-N
XLogP2.99
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 17121749
N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide
CID 26183036
N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 41091268
N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide
CID 41064179
N-[(3S)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 92770086
N-[(3R)-3-(4-fluorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-morpholin-4-ylacetamide
CID 26182974
2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide
CID 17121734
2-(4-aminopiperidin-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 79322239
N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide
CID 26183105
N-[(3S)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide
CID 26183106
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 16909656

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 92770087) is N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide is COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCN(C)CC2)cc1OC.
What is the InChIKey of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is KLVXFOUOZQMEMI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17-24(18-9-10-21(32-3)22(15-18)33-4)25(27-20-8-6-5-7-19(20)26-17)28-23(31)16-30-13-11-29(2)12-14-30/h5-10,15,24H,11-14,16H2,1-4H3,(H,27,28,31)/t24-/m0/s1.
What are the key properties of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 449.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 92770087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).