N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide

C24H28ClN3O5 — CID 71163045

IUPACN-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide
SMILESCCC(C)NC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O
InChIInChI=1S/C24H28ClN3O5/c1-3-16(2)26-22(30)14-27-13-17-6-4-5-7-21(17)28(15-23(27)31)24(32)19-9-8-18(12-20(19)25)33-11-10-29/h4-9,12,16,29H,3,10-11,13-15H2,1-2H3,(H,26,30)
InChIKeyIKAMBCAALCLZKS-UHFFFAOYSA-N
MW473.96 g/mol
LogP2.61
Rot. Bonds8

About N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide

N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide (PubChem CID 71163045) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide
PubChem CID71163045
Molecular FormulaC24H28ClN3O5
Molecular Weight473.96 g/mol
Exact Mass473.17
IUPAC NameN-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide
SMILESCCC(C)NC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O
InChIInChI=1S/C24H28ClN3O5/c1-3-16(2)26-22(30)14-27-13-17-6-4-5-7-21(17)28(15-23(27)31)24(32)19-9-8-18(12-20(19)25)33-11-10-29/h4-9,12,16,29H,3,10-11,13-15H2,1-2H3,(H,26,30)
InChIKeyIKAMBCAALCLZKS-UHFFFAOYSA-N
XLogP2.61
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate
CID 58984667
4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11604962
1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11683913
methyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 86615423
2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
CID 58984673
ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 11518167
1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 90700070
(3R)-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-N-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756485
ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate
CID 89311444
2-[3-chloro-4-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69452417
2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
CID 58984748
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
CID 76902133

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide (CID 71163045) is N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide is CCC(C)NC(=O)CN1Cc2ccccc2N(C(=O)c2ccc(OCCO)cc2Cl)CC1=O.
What is the InChIKey of N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide?
The InChIKey is IKAMBCAALCLZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-3-16(2)26-22(30)14-27-13-17-6-4-5-7-21(17)28(15-23(27)31)24(32)19-9-8-18(12-20(19)25)33-11-10-29/h4-9,12,16,29H,3,10-11,13-15H2,1-2H3,(H,26,30).
What are the key properties of N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide?
N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide has a molecular weight of 473.96 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 71163045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).