N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide

C27H29NO3 — CID 24684576

IUPACN-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-31-24-9-2-18(3-10-24)4-11-25(29)22-5-7-23(8-6-22)28-26(30)27-15-19-12-20(16-27)14-21(13-19)17-27/h2-11,19-21H,12-17H2,1H3,(H,28,30)/b11-4+
InChIKeyLYXAWHFQYXQSKX-NYYWCZLTSA-N
MW415.53 g/mol
LogP5.75
Rot. Bonds6

About N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide

N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide (PubChem CID 24684576) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide
PubChem CID24684576
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC NameN-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-31-24-9-2-18(3-10-24)4-11-25(29)22-5-7-23(8-6-22)28-26(30)27-15-19-12-20(16-27)14-21(13-19)17-27/h2-11,19-21H,12-17H2,1H3,(H,28,30)/b11-4+
InChIKeyLYXAWHFQYXQSKX-NYYWCZLTSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
2-(4-methoxyphenyl)-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
CID 2926145
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide (CID 24684576) is N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide?
The InChIKey is LYXAWHFQYXQSKX-NYYWCZLTSA-N. The full InChI is InChI=1S/C27H29NO3/c1-31-24-9-2-18(3-10-24)4-11-25(29)22-5-7-23(8-6-22)28-26(30)27-15-19-12-20(16-27)14-21(13-19)17-27/h2-11,19-21H,12-17H2,1H3,(H,28,30)/b11-4+.
What are the key properties of N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide?
N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 24684576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).