(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C28H35N3O3 — CID 46524510

IUPAC(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-34-26-11-8-24(9-12-26)22-29-16-5-17-31(21-20-29)28(33)25-14-18-30(19-15-25)27(32)13-10-23-6-3-2-4-7-23/h2-4,6-13,25H,5,14-22H2,1H3/b13-10+
InChIKeyRLFHCIPVRZLUJP-JLHYYAGUSA-N
MW461.61 g/mol
LogP3.68
Rot. Bonds6

About (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 46524510) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID46524510
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-34-26-11-8-24(9-12-26)22-29-16-5-17-31(21-20-29)28(33)25-14-18-30(19-15-25)27(32)13-10-23-6-3-2-4-7-23/h2-4,6-13,25H,5,14-22H2,1H3/b13-10+
InChIKeyRLFHCIPVRZLUJP-JLHYYAGUSA-N
XLogP3.68
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 35272863
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55526801
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 46524510) is (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is COc1ccc(CN2CCCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RLFHCIPVRZLUJP-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-34-26-11-8-24(9-12-26)22-29-16-5-17-31(21-20-29)28(33)25-14-18-30(19-15-25)27(32)13-10-23-6-3-2-4-7-23/h2-4,6-13,25H,5,14-22H2,1H3/b13-10+.
What are the key properties of (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 461.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 46524510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).