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

C35H40N4O3 — CID 10603019

IUPACN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(Cc1cccc2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)
InChIKeyCBNOGVWRWFAMFM-UHFFFAOYSA-N
MW564.73 g/mol
LogP4.75
Rot. Bonds11

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

N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10603019) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10603019
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC NameN-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(Cc1cccc2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)
InChIKeyCBNOGVWRWFAMFM-UHFFFAOYSA-N
XLogP4.75
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.75
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-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10603019) is N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccccc1CN(CC(Cc1cccc2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O.
What is the InChIKey of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is CBNOGVWRWFAMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41).
What are the key properties of N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 564.73 g/mol, XLogP of 4.75, 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-naphthalen-1-ylpropan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10603019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).