N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide

C27H27N3O4 — CID 41009488

IUPACN-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCCC1=Nc2ccccc2N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccccc1
InChIInChI=1S/C27H27N3O4/c1-5-19-24(17-11-7-6-8-12-17)26(29-21-14-10-9-13-20(21)28-19)30-27(31)18-15-22(32-2)25(34-4)23(16-18)33-3/h6-16,24H,5H2,1-4H3,(H,29,30,31)/t24-/m0/s1
InChIKeyBDEMIFZTWQRPOY-DEOSSOPVSA-N
MW457.53 g/mol
LogP5.45
Rot. Bonds6

About N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide

N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide (PubChem CID 41009488) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide
PubChem CID41009488
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide
SMILESCCC1=Nc2ccccc2N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccccc1
InChIInChI=1S/C27H27N3O4/c1-5-19-24(17-11-7-6-8-12-17)26(29-21-14-10-9-13-20(21)28-19)30-27(31)18-15-22(32-2)25(34-4)23(16-18)33-3/h6-16,24H,5H2,1-4H3,(H,29,30,31)/t24-/m0/s1
InChIKeyBDEMIFZTWQRPOY-DEOSSOPVSA-N
XLogP5.45
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide
CID 26183106
3,4,5-trimethoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235540
3,4,5-trimethoxy-N-(2-methyl-3-phenyl-1H-1,5-benzodiazepin-4-yl)benzamide
CID 16762759
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[2-(benzamidocarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 126008715
3,4,5-trimethoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 990875
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
N-(3-chloro-2-oxo-4-phenylazetidin-1-yl)-3,4,5-trimethoxybenzamide
CID 3794828
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
N-(2-butan-2-ylphenyl)-3,4,5-trimethoxybenzamide
CID 11841254
3,4,5-trimethoxy-N-(2-phenoxypyrimidin-5-yl)benzamide
CID 122302212

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide (CID 41009488) is N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide is CCC1=Nc2ccccc2N=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccccc1.
What is the InChIKey of N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is BDEMIFZTWQRPOY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-5-19-24(17-11-7-6-8-12-17)26(29-21-14-10-9-13-20(21)28-19)30-27(31)18-15-22(32-2)25(34-4)23(16-18)33-3/h6-16,24H,5H2,1-4H3,(H,29,30,31)/t24-/m0/s1.
What are the key properties of N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide?
N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 457.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-ethyl-3-phenyl-3H-1,5-benzodiazepin-4-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 41009488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).