4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide

C21H33N5O3 — CID 42710442

IUPAC4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
SMILESCCNC(=O)NC(C(=O)N1CCN(C(=O)Nc2ccccc2)C(C)C1)C(C)CC
InChIInChI=1S/C21H33N5O3/c1-5-15(3)18(24-20(28)22-6-2)19(27)25-12-13-26(16(4)14-25)21(29)23-17-10-8-7-9-11-17/h7-11,15-16,18H,5-6,12-14H2,1-4H3,(H,23,29)(H2,22,24,28)
InChIKeyHENKTZGONHLBGX-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.48
Rot. Bonds6

About 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide

4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 42710442) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
PubChem CID42710442
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
SMILESCCNC(=O)NC(C(=O)N1CCN(C(=O)Nc2ccccc2)C(C)C1)C(C)CC
InChIInChI=1S/C21H33N5O3/c1-5-15(3)18(24-20(28)22-6-2)19(27)25-12-13-26(16(4)14-25)21(29)23-17-10-8-7-9-11-17/h7-11,15-16,18H,5-6,12-14H2,1-4H3,(H,23,29)(H2,22,24,28)
InChIKeyHENKTZGONHLBGX-UHFFFAOYSA-N
XLogP2.48
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
N-butyl-4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42710406
N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42725007
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
N-(4-chlorophenyl)-4-[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42725006
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
4-[2-(furan-2-carbonylamino)-3-methylpentanoyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42725485
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-(2,6-dimethylphenyl)urea
CID 42707743
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
CID 42707714
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide (CID 42710442) is 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide is CCNC(=O)NC(C(=O)N1CCN(C(=O)Nc2ccccc2)C(C)C1)C(C)CC.
What is the InChIKey of 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide?
The InChIKey is HENKTZGONHLBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-5-15(3)18(24-20(28)22-6-2)19(27)25-12-13-26(16(4)14-25)21(29)23-17-10-8-7-9-11-17/h7-11,15-16,18H,5-6,12-14H2,1-4H3,(H,23,29)(H2,22,24,28).
What are the key properties of 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide?
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 42710442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).