4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

C26H33ClN4O4 — CID 42707519

IUPAC4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)COc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C26H33ClN4O4/c1-18(2)28-26(34)31-14-13-30(16-19(31)3)25(33)23(15-20-7-5-4-6-8-20)29-24(32)17-35-22-11-9-21(27)10-12-22/h4-12,18-19,23H,13-17H2,1-3H3,(H,28,34)(H,29,32)
InChIKeyFNTCOGLNAAJHHB-UHFFFAOYSA-N
MW501.03 g/mol
LogP3.10
Rot. Bonds8

About 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42707519) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42707519
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)COc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C26H33ClN4O4/c1-18(2)28-26(34)31-14-13-30(16-19(31)3)25(33)23(15-20-7-5-4-6-8-20)29-24(32)17-35-22-11-9-21(27)10-12-22/h4-12,18-19,23H,13-17H2,1-3H3,(H,28,34)(H,29,32)
InChIKeyFNTCOGLNAAJHHB-UHFFFAOYSA-N
XLogP3.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 42707519) is 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)COc2ccc(Cl)cc2)CC1C.
What is the InChIKey of 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is FNTCOGLNAAJHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-18(2)28-26(34)31-14-13-30(16-19(31)3)25(33)23(15-20-7-5-4-6-8-20)29-24(32)17-35-22-11-9-21(27)10-12-22/h4-12,18-19,23H,13-17H2,1-3H3,(H,28,34)(H,29,32).
What are the key properties of 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42707519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).