N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine

C18H27N3O — CID 57019463

IUPACN-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine
SMILESC=C(C=Cc1ccccc1)NOCCCN1CCN(C)CC1
InChIInChI=1S/C18H27N3O/c1-17(9-10-18-7-4-3-5-8-18)19-22-16-6-11-21-14-12-20(2)13-15-21/h3-5,7-10,19H,1,6,11-16H2,2H3
InChIKeyZLQJWNRVOPPADZ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.37
Rot. Bonds8

About N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine

N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine (PubChem CID 57019463) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine
PubChem CID57019463
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine
SMILESC=C(C=Cc1ccccc1)NOCCCN1CCN(C)CC1
InChIInChI=1S/C18H27N3O/c1-17(9-10-18-7-4-3-5-8-18)19-22-16-6-11-21-14-12-20(2)13-15-21/h3-5,7-10,19H,1,6,11-16H2,2H3
InChIKeyZLQJWNRVOPPADZ-UHFFFAOYSA-N
XLogP2.37
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
CID 57142195
1-(4-fluorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57265218
(2R)-1-(4-fluorophenyl)-3-(4-methoxypiperidin-1-yl)but-3-en-2-amine
CID 89160653
(3R,6R)-2,3,5-trimethyl-6-[(E)-2-phenylethenyl]-1,2,5-oxadiazinane
CID 10847197
(E,E)-N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbut-3-en-2-imine
CID 18993385
6-[dimethylamino(phenyl)methylidene]-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53736280
6-benzylidene-N-butyl-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53813443
6-benzylidene-N-butyl-N-methoxycyclohexa-1,3-dien-1-amine
CID 53886640
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452
6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
1-(4-Methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one
CID 56638573

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine (CID 57019463) is N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine is C=C(C=Cc1ccccc1)NOCCCN1CCN(C)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine?
The InChIKey is ZLQJWNRVOPPADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-17(9-10-18-7-4-3-5-8-18)19-22-16-6-11-21-14-12-20(2)13-15-21/h3-5,7-10,19H,1,6,11-16H2,2H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine?
N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine has a molecular weight of 301.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine is sourced from PubChem (CID 57019463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).