N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide

C26H33N5O3 — CID 17121749

IUPACN-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C26H33N5O3/c1-5-30-12-14-31(15-13-30)17-24(32)29-26-25(19-10-11-22(33-3)23(16-19)34-4)18(2)27-20-8-6-7-9-21(20)28-26/h6-11,16,25H,5,12-15,17H2,1-4H3,(H,28,29,32)
InChIKeyMQKVKDPWJXWAFR-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.38
Rot. Bonds6

About N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide

N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide (PubChem CID 17121749) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
PubChem CID17121749
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C26H33N5O3/c1-5-30-12-14-31(15-13-30)17-24(32)29-26-25(19-10-11-22(33-3)23(16-19)34-4)18(2)27-20-8-6-7-9-21(20)28-26/h6-11,16,25H,5,12-15,17H2,1-4H3,(H,28,29,32)
InChIKeyMQKVKDPWJXWAFR-UHFFFAOYSA-N
XLogP3.38
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide (CID 17121749) is N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide is CCN1CCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide?
The InChIKey is MQKVKDPWJXWAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-5-30-12-14-31(15-13-30)17-24(32)29-26-25(19-10-11-22(33-3)23(16-19)34-4)18(2)27-20-8-6-7-9-21(20)28-26/h6-11,16,25H,5,12-15,17H2,1-4H3,(H,28,29,32).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide?
N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide has a molecular weight of 463.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 17121749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).