N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide

C22H31N3O4 — CID 55951186

IUPACN-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)NCCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H31N3O4/c1-16(24-20(26)13-10-17-8-11-19(29-2)12-9-17)22(28)23-15-14-21(27)25-18-6-4-3-5-7-18/h8-13,16,18H,3-7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyGOSACXACUDEUPU-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.17
Rot. Bonds9

About N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide

N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide (PubChem CID 55951186) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
PubChem CID55951186
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)NCCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H31N3O4/c1-16(24-20(26)13-10-17-8-11-19(29-2)12-9-17)22(28)23-15-14-21(27)25-18-6-4-3-5-7-18/h8-13,16,18H,3-7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyGOSACXACUDEUPU-UHFFFAOYSA-N
XLogP2.17
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-[2-(2-methylcyclohexyl)oxyethyl]propanamide
CID 55717413
[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate
CID 4876280
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-(2-methylcyclohexyl)propanamide
CID 75125584
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]propanamide
CID 55658378
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
N-cyclopropyl-4-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoylamino]benzamide
CID 55490185
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-(1-propylpiperidin-4-yl)propanamide
CID 102603957
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4-methoxyphenoxy)butanamide
CID 55951561
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55521357
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The IUPAC name of N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide (CID 55951186) is N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide.
What is the SMILES notation for N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The canonical SMILES for N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide is COc1ccc(C=CC(=O)NC(C)C(=O)NCCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The InChIKey is GOSACXACUDEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16(24-20(26)13-10-17-8-11-19(29-2)12-9-17)22(28)23-15-14-21(27)25-18-6-4-3-5-7-18/h8-13,16,18H,3-7,14-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide has a molecular weight of 401.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 55951186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).