N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide

C27H43N3O3 — CID 42725372

IUPACN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(C(=O)CC(C)C)CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C27H43N3O3/c1-22(2)20-25(31)30-18-15-28(16-19-30)14-17-29(26(32)21-27(3,4)5)13-9-11-23-10-7-8-12-24(23)33-6/h7-12,22H,13-21H2,1-6H3/b11-9+
InChIKeyPLDUKERHPHBSKN-PKNBQFBNSA-N
MW457.66 g/mol
LogP4.16
Rot. Bonds10

About N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide (PubChem CID 42725372) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide
PubChem CID42725372
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(C(=O)CC(C)C)CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C27H43N3O3/c1-22(2)20-25(31)30-18-15-28(16-19-30)14-17-29(26(32)21-27(3,4)5)13-9-11-23-10-7-8-12-24(23)33-6/h7-12,22H,13-21H2,1-6H3/b11-9+
InChIKeyPLDUKERHPHBSKN-PKNBQFBNSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]butanamide
CID 42725358
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 4288845
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 42725361
N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 4288149
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
CID 42725163
ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42725350
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
N-tert-butyl-4-[2-[(4-methoxybenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710864
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723959
3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide
CID 42725239
N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]furan-2-carboxamide
CID 1061304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide?
The IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide (CID 42725372) is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide?
The canonical SMILES for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide is COc1ccccc1/C=C/CN(CCN1CCN(C(=O)CC(C)C)CC1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide?
The InChIKey is PLDUKERHPHBSKN-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-22(2)20-25(31)30-18-15-28(16-19-30)14-17-29(26(32)21-27(3,4)5)13-9-11-23-10-7-8-12-24(23)33-6/h7-12,22H,13-21H2,1-6H3/b11-9+.
What are the key properties of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide?
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide has a molecular weight of 457.66 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide is sourced from PubChem (CID 42725372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).