N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide

C21H30F2N2O3 — CID 76858469

IUPACN-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NCCCN2CCCCCC2)ccc1OC(F)F
InChIInChI=1S/C21H30F2N2O3/c1-2-27-19-16-17(8-10-18(19)28-21(22)23)9-11-20(26)24-12-7-15-25-13-5-3-4-6-14-25/h8-11,16,21H,2-7,12-15H2,1H3,(H,24,26)
InChIKeyCNJZRYKVXWELOV-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.08
Rot. Bonds10

About N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide

N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide (PubChem CID 76858469) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
PubChem CID76858469
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NCCCN2CCCCCC2)ccc1OC(F)F
InChIInChI=1S/C21H30F2N2O3/c1-2-27-19-16-17(8-10-18(19)28-21(22)23)9-11-20(26)24-12-7-15-25-13-5-3-4-6-14-25/h8-11,16,21H,2-7,12-15H2,1H3,(H,24,26)
InChIKeyCNJZRYKVXWELOV-UHFFFAOYSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 134013484
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 30900318
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 52609236
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
CID 55587982
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 30752288
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 55906567
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide (CID 76858469) is N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide is CCOc1cc(C=CC(=O)NCCCN2CCCCCC2)ccc1OC(F)F.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
The InChIKey is CNJZRYKVXWELOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-2-27-19-16-17(8-10-18(19)28-21(22)23)9-11-20(26)24-12-7-15-25-13-5-3-4-6-14-25/h8-11,16,21H,2-7,12-15H2,1H3,(H,24,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide?
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide has a molecular weight of 396.48 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 76858469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).