1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C22H25ClN4O4 — CID 126706408

IUPAC1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1CCc2ccc(OC)cc2C(c2ccc(NC(=O)COCCCl)cc2)=N1
InChIInChI=1S/C22H25ClN4O4/c1-24-22(29)27-11-9-15-5-8-18(30-2)13-19(15)21(26-27)16-3-6-17(7-4-16)25-20(28)14-31-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyNUBYTQRHTDUKLQ-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.84
Rot. Bonds7

About 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 126706408) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID126706408
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1CCc2ccc(OC)cc2C(c2ccc(NC(=O)COCCCl)cc2)=N1
InChIInChI=1S/C22H25ClN4O4/c1-24-22(29)27-11-9-15-5-8-18(30-2)13-19(15)21(26-27)16-3-6-17(7-4-16)25-20(28)14-31-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyNUBYTQRHTDUKLQ-UHFFFAOYSA-N
XLogP2.84
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

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-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
1-[4-[2-(4-ethylpiperazin-1-yl)ethylamino]phenyl]-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144760655
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
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
2-[2-[2-(4-ethoxyanilino)-2-oxoethoxy]ethoxy]-N-(4-ethoxyphenyl)acetamide
CID 101189832
6-methoxy-N,1-dimethyl-4-phenyl-1H-phthalazine-2-carboxamide
CID 70062614
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
N,4-dimethyl-1-(4-methylphenyl)-8-[(6-methyl-2-pyridinyl)methoxy]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 134249784
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 126706408) is 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1CCc2ccc(OC)cc2C(c2ccc(NC(=O)COCCCl)cc2)=N1.
What is the InChIKey of 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is NUBYTQRHTDUKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-24-22(29)27-11-9-15-5-8-18(30-2)13-19(15)21(26-27)16-3-6-17(7-4-16)25-20(28)14-31-12-10-23/h3-8,13H,9-12,14H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 126706408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).