(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C22H31NO3 — CID 55587895

IUPAC(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C2CCCCC2)C2CC2)ccc1OC(C)C
InChIInChI=1S/C22H31NO3/c1-16(2)26-20-13-9-17(15-21(20)25-3)10-14-22(24)23(19-11-12-19)18-7-5-4-6-8-18/h9-10,13-16,18-19H,4-8,11-12H2,1-3H3/b14-10+
InChIKeyQLRCTPFPESFVIE-GXDHUFHOSA-N
MW357.49 g/mol
LogP4.82
Rot. Bonds7

About (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 55587895) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID55587895
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C2CCCCC2)C2CC2)ccc1OC(C)C
InChIInChI=1S/C22H31NO3/c1-16(2)26-20-13-9-17(15-21(20)25-3)10-14-22(24)23(19-11-12-19)18-7-5-4-6-8-18/h9-10,13-16,18-19H,4-8,11-12H2,1-3H3/b14-10+
InChIKeyQLRCTPFPESFVIE-GXDHUFHOSA-N
XLogP4.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726631
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644
N-cyclopentyl-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103597835
1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 154775242
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 85497226
4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
CID 86063016
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24655695
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
CID 126021311
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-N-(1-adamantyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26910618

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 55587895) is (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(C2CCCCC2)C2CC2)ccc1OC(C)C.
What is the InChIKey of (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is QLRCTPFPESFVIE-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H31NO3/c1-16(2)26-20-13-9-17(15-21(20)25-3)10-14-22(24)23(19-11-12-19)18-7-5-4-6-8-18/h9-10,13-16,18-19H,4-8,11-12H2,1-3H3/b14-10+.
What are the key properties of (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 357.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 55587895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).