N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

C28H33N5O3 — CID 90750957

IUPACN-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCCOc1ccccc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C28H33N5O3/c1-4-36-25-11-6-5-10-24(25)30-27(34)29-22-12-14-23(15-13-22)32-16-18-33(19-17-32)28(35)31-26-20(2)8-7-9-21(26)3/h5-15H,4,16-19H2,1-3H3,(H,31,35)(H2,29,30,34)
InChIKeyIVFNUGCBJRAQAS-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.70
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 90750957) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID90750957
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCCOc1ccccc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C28H33N5O3/c1-4-36-25-11-6-5-10-24(25)30-27(34)29-22-12-14-23(15-13-22)32-16-18-33(19-17-32)28(35)31-26-20(2)8-7-9-21(26)3/h5-15H,4,16-19H2,1-3H3,(H,31,35)(H2,29,30,34)
InChIKeyIVFNUGCBJRAQAS-UHFFFAOYSA-N
XLogP5.70
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4043726
1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
CID 172888667
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
1-(2-ethoxyphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69448711
4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 69451484
4-(3,5-dimethylphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113111741
N-(2-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113542
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
4-(3-chloro-4-methoxyphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113405
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
N-(2-ethoxyphenyl)-4-formylpiperazine-1-carboxamide
CID 108988617

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 90750957) is N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is CCOc1ccccc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is IVFNUGCBJRAQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-36-25-11-6-5-10-24(25)30-27(34)29-22-12-14-23(15-13-22)32-16-18-33(19-17-32)28(35)31-26-20(2)8-7-9-21(26)3/h5-15H,4,16-19H2,1-3H3,(H,31,35)(H2,29,30,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90750957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).