1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H38N6O3 — CID 144760655

IUPAC1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCN1CCN(CCNc2ccc(C3=NN(C(=O)NC)CCc4cc(OC)c(OC)cc43)cc2)CC1
InChIInChI=1S/C27H38N6O3/c1-5-31-14-16-32(17-15-31)13-11-29-22-8-6-20(7-9-22)26-23-19-25(36-4)24(35-3)18-21(23)10-12-33(30-26)27(34)28-2/h6-9,18-19,29H,5,10-17H2,1-4H3,(H,28,34)
InChIKeyKBBXPJAMAQEXJS-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.70
Rot. Bonds8

About 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 144760655) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID144760655
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCN1CCN(CCNc2ccc(C3=NN(C(=O)NC)CCc4cc(OC)c(OC)cc43)cc2)CC1
InChIInChI=1S/C27H38N6O3/c1-5-31-14-16-32(17-15-31)13-11-29-22-8-6-20(7-9-22)26-23-19-25(36-4)24(35-3)18-21(23)10-12-33(30-26)27(34)28-2/h6-9,18-19,29H,5,10-17H2,1-4H3,(H,28,34)
InChIKeyKBBXPJAMAQEXJS-UHFFFAOYSA-N
XLogP2.70
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-cyclohexa-1,3,4,5-tetraen-1-ylsulfinylphenyl)-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226692
1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706408
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
1-[4-(4,4-difluoropiperidin-1-yl)phenyl]-6-fluoro-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144901915
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144572712
1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582236
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670
(4S)-7,8-dimethoxy-N-methyl-1-(4-morpholin-4-ylphenyl)-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144572724

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 144760655) is 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCN1CCN(CCNc2ccc(C3=NN(C(=O)NC)CCc4cc(OC)c(OC)cc43)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is KBBXPJAMAQEXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-5-31-14-16-32(17-15-31)13-11-29-22-8-6-20(7-9-22)26-23-19-25(36-4)24(35-3)18-21(23)10-12-33(30-26)27(34)28-2/h6-9,18-19,29H,5,10-17H2,1-4H3,(H,28,34).
What are the key properties of 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 144760655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).