N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

C31H38N4O3 — CID 10577745

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(Cc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C31H38N4O3/c1-25(36)35(22-27-13-9-10-16-30(27)38-2)23-28(21-26-11-5-3-6-12-26)32-31(37)24-33-17-19-34(20-18-33)29-14-7-4-8-15-29/h3-16,28H,17-24H2,1-2H3,(H,32,37)
InChIKeyIBWUZTJASHTQDR-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.59
Rot. Bonds11

About N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10577745) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10577745
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(Cc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C31H38N4O3/c1-25(36)35(22-27-13-9-10-16-30(27)38-2)23-28(21-26-11-5-3-6-12-26)32-31(37)24-33-17-19-34(20-18-33)29-14-7-4-8-15-29/h3-16,28H,17-24H2,1-2H3,(H,32,37)
InChIKeyIBWUZTJASHTQDR-UHFFFAOYSA-N
XLogP3.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10577745) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccccc1CN(CC(Cc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O.
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is IBWUZTJASHTQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-25(36)35(22-27-13-9-10-16-30(27)38-2)23-28(21-26-11-5-3-6-12-26)32-31(37)24-33-17-19-34(20-18-33)29-14-7-4-8-15-29/h3-16,28H,17-24H2,1-2H3,(H,32,37).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 514.67 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-phenylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10577745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).