N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide

C22H31N3O3 — CID 166420750

IUPACN-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)NC(C)(C)C(=O)NCC1CCCCC1
InChIInChI=1S/C22H31N3O3/c1-4-19(26)24-18-13-9-8-12-17(18)14-20(27)25-22(2,3)21(28)23-15-16-10-6-5-7-11-16/h4,8-9,12-13,16H,1,5-7,10-11,14-15H2,2-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyJJRCFPSIEDTDEM-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.94
Rot. Bonds8

About N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide

N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide (PubChem CID 166420750) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide
PubChem CID166420750
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)NC(C)(C)C(=O)NCC1CCCCC1
InChIInChI=1S/C22H31N3O3/c1-4-19(26)24-18-13-9-8-12-17(18)14-20(27)25-22(2,3)21(28)23-15-16-10-6-5-7-11-16/h4,8-9,12-13,16H,1,5-7,10-11,14-15H2,2-3H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyJJRCFPSIEDTDEM-UHFFFAOYSA-N
XLogP2.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclopentylmethylamino)phenyl]-N-methylacetamide
CID 55030650
N,N-dimethyl-1-[2-[2-(prop-2-enoylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 166420126
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
(E)-3-cyclohexyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934348
(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108934358
N-(2-tridecylphenyl)prop-2-enamide
CID 175316873
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-(cyclopropylmethyl)acetamide
CID 78842111
2-methyl-2-(methylamino)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 55121879
N-[2-[2-[3-(cyclobutylmethyl)morpholin-4-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 167763725
2-cyclopentyl-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 60776430

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide (CID 166420750) is N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide is C=CC(=O)Nc1ccccc1CC(=O)NC(C)(C)C(=O)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide?
The InChIKey is JJRCFPSIEDTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-19(26)24-18-13-9-8-12-17(18)14-20(27)25-22(2,3)21(28)23-15-16-10-6-5-7-11-16/h4,8-9,12-13,16H,1,5-7,10-11,14-15H2,2-3H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide?
N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide has a molecular weight of 385.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-methyl-2-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 166420750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).