(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one

C18H27N3O2 — CID 94760111

IUPAC(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C\C(=O)N2CCCNCC2)cc1N
InChIInChI=1S/C18H27N3O2/c1-2-3-13-23-17-7-5-15(14-16(17)19)6-8-18(22)21-11-4-9-20-10-12-21/h5-8,14,20H,2-4,9-13,19H2,1H3/b8-6-
InChIKeyHZJZBFLKEZBLLG-VURMDHGXSA-N
MW317.43 g/mol
LogP2.28
Rot. Bonds6

About (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one

(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 94760111) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID94760111
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C\C(=O)N2CCCNCC2)cc1N
InChIInChI=1S/C18H27N3O2/c1-2-3-13-23-17-7-5-15(14-16(17)19)6-8-18(22)21-11-4-9-20-10-12-21/h5-8,14,20H,2-4,9-13,19H2,1H3/b8-6-
InChIKeyHZJZBFLKEZBLLG-VURMDHGXSA-N
XLogP2.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 82153471
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(azepan-1-yl)prop-2-en-1-one
CID 82153453
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
(Z)-3-(3-amino-4-butoxyphenyl)-N-butyl-N-ethylprop-2-enamide
CID 94760106
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 82153475
1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
CID 166409046

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one (CID 94760111) is (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one is CCCCOc1ccc(/C=C\C(=O)N2CCCNCC2)cc1N.
What is the InChIKey of (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is HZJZBFLKEZBLLG-VURMDHGXSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-13-23-17-7-5-15(14-16(17)19)6-8-18(22)21-11-4-9-20-10-12-21/h5-8,14,20H,2-4,9-13,19H2,1H3/b8-6-.
What are the key properties of (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 94760111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).