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

C25H30N4O3 — CID 26183036

IUPACN-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide
SMILESCOc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCCCC2)cc1OC
InChIInChI=1S/C25H30N4O3/c1-17-24(18-11-12-21(31-2)22(15-18)32-3)25(27-20-10-6-5-9-19(20)26-17)28-23(30)16-29-13-7-4-8-14-29/h5-6,9-12,15,24H,4,7-8,13-14,16H2,1-3H3,(H,27,28,30)/t24-/m0/s1
InChIKeyUJAKASRVCDKOOO-DEOSSOPVSA-N
MW434.54 g/mol
LogP4.23
Rot. Bonds5

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

N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide (PubChem CID 26183036) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide
PubChem CID26183036
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide
SMILESCOc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCCCC2)cc1OC
InChIInChI=1S/C25H30N4O3/c1-17-24(18-11-12-21(31-2)22(15-18)32-3)25(27-20-10-6-5-9-19(20)26-17)28-23(30)16-29-13-7-4-8-14-29/h5-6,9-12,15,24H,4,7-8,13-14,16H2,1-3H3,(H,27,28,30)/t24-/m0/s1
InChIKeyUJAKASRVCDKOOO-DEOSSOPVSA-N
XLogP4.23
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide (CID 26183036) is N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide is COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCCCC2)cc1OC.
What is the InChIKey of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide?
The InChIKey is UJAKASRVCDKOOO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-24(18-11-12-21(31-2)22(15-18)32-3)25(27-20-10-6-5-9-19(20)26-17)28-23(30)16-29-13-7-4-8-14-29/h5-6,9-12,15,24H,4,7-8,13-14,16H2,1-3H3,(H,27,28,30)/t24-/m0/s1.
What are the key properties of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide?
N-[(3R)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-piperidin-1-ylacetamide has a molecular weight of 434.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-piperidin-1-ylacetamide is sourced from PubChem (CID 26183036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).