(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one

C30H29NO — CID 166174313

IUPAC(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C30H29NO/c1-2-3-18-28(32)29(25-15-8-5-9-16-25)30(31-22-23-12-6-4-7-13-23)27-20-19-24-14-10-11-17-26(24)21-27/h4-17,19-21,31H,2-3,18,22H2,1H3/b30-29+
InChIKeyUACLMGIQUIZKHO-QVIHXGFCSA-N
MW419.57 g/mol
LogP7.26
Rot. Bonds9

About (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one

(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one (PubChem CID 166174313) has the molecular formula C30H29NO and a molecular weight of 419.57 g/mol. Its IUPAC name is (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one
PubChem CID166174313
Molecular FormulaC30H29NO
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C30H29NO/c1-2-3-18-28(32)29(25-15-8-5-9-16-25)30(31-22-23-12-6-4-7-13-23)27-20-19-24-14-10-11-17-26(24)21-27/h4-17,19-21,31H,2-3,18,22H2,1H3/b30-29+
InChIKeyUACLMGIQUIZKHO-QVIHXGFCSA-N
XLogP7.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one
CID 166174337
(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one
CID 166174375
(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
CID 166174293
N-pentylnaphthalene-2-carboxamide
CID 91722098
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-propylnaphthalene-2-carboxamide
CID 6624536
N-benzylundecanamide
CID 5078198
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one?
The IUPAC name of (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one (CID 166174313) is (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one.
What is the SMILES notation for (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one?
The canonical SMILES for (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one is CCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one?
The InChIKey is UACLMGIQUIZKHO-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H29NO/c1-2-3-18-28(32)29(25-15-8-5-9-16-25)30(31-22-23-12-6-4-7-13-23)27-20-19-24-14-10-11-17-26(24)21-27/h4-17,19-21,31H,2-3,18,22H2,1H3/b30-29+.
What are the key properties of (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one?
(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one has a molecular weight of 419.57 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one is sourced from PubChem (CID 166174313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).