4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid

C25H32N4O5 — CID 67244845

IUPAC4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(NC(=O)OC)c2)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C25H32N4O5/c1-4-27(5-2)23(30)19-11-9-18(10-12-19)22(28-13-15-29(16-14-28)25(32)33)20-7-6-8-21(17-20)26-24(31)34-3/h6-12,17,22H,4-5,13-16H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyIXEDVPJNPWZTIP-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.73
Rot. Bonds7

About 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67244845) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID67244845
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(NC(=O)OC)c2)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C25H32N4O5/c1-4-27(5-2)23(30)19-11-9-18(10-12-19)22(28-13-15-29(16-14-28)25(32)33)20-7-6-8-21(17-20)26-24(31)34-3/h6-12,17,22H,4-5,13-16H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyIXEDVPJNPWZTIP-UHFFFAOYSA-N
XLogP3.73
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
CID 11712442
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 58928490
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
ethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 11669323
methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 157230546
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
CID 10345250
N,N-diethyl-4-[(R)-[4-(2-methoxyethyl)piperazin-1-yl]-[3-(propylamino)phenyl]methyl]benzamide
CID 10389834
4-[(R)-[3-(cyclopentylamino)phenyl]-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10410679
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
CID 91007459

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid (CID 67244845) is 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid is CCN(CC)C(=O)c1ccc(C(c2cccc(NC(=O)OC)c2)N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is IXEDVPJNPWZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-4-27(5-2)23(30)19-11-9-18(10-12-19)22(28-13-15-29(16-14-28)25(32)33)20-7-6-8-21(17-20)26-24(31)34-3/h6-12,17,22H,4-5,13-16H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).