1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine

C22H39N4O+ — CID 123648617

IUPAC1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine
SMILESC=C(C(N)=C1C=CC(C)=C(C)N1C(C)CC)N1CC[N+](C)(CCOC)CC1
InChIInChI=1S/C22H39N4O/c1-8-18(3)25-19(4)17(2)9-10-21(25)22(23)20(5)24-11-13-26(6,14-12-24)15-16-27-7/h9-10,18H,5,8,11-16,23H2,1-4,6-7H3/q+1
InChIKeyLSKVJWIPPXFXAK-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.04
Rot. Bonds7

About 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine

1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine (PubChem CID 123648617) has the molecular formula C22H39N4O+ and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine
PubChem CID123648617
Molecular FormulaC22H39N4O+
Molecular Weight375.58 g/mol
Exact Mass375.31
IUPAC Name1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine
SMILESC=C(C(N)=C1C=CC(C)=C(C)N1C(C)CC)N1CC[N+](C)(CCOC)CC1
InChIInChI=1S/C22H39N4O/c1-8-18(3)25-19(4)17(2)9-10-21(25)22(23)20(5)24-11-13-26(6,14-12-24)15-16-27-7/h9-10,18H,5,8,11-16,23H2,1-4,6-7H3/q+1
InChIKeyLSKVJWIPPXFXAK-UHFFFAOYSA-N
XLogP3.04
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4Z)-4-[(3-methylmorpholin-4-yl)methyl]hepta-2,4,6-trien-3-amine
CID 88905275
(3Z,5E)-3,4-dimethyl-5-(2,3,6-trimethylmorpholin-4-yl)hepta-1,3,5-trien-2-amine
CID 89215154
(3E,5Z)-4,6-dimethyl-N-(1-morpholin-4-ylpropan-2-yl)nona-1,3,5-trien-5-amine
CID 118146494
(3Z)-4-methyl-2-morpholin-4-ylhexa-1,3-dien-3-amine
CID 134340721
2-methyl-4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1-(oxetan-3-yl)piperazine
CID 139353659
4-[1-[(6Z)-1-ethenyl-6-ethylidene-3-methyl-2-pyridinyl]ethyl]morpholine
CID 142300476
(3Z,5Z)-N,4-dimethyl-2-morpholin-4-ylhepta-3,5-dien-3-amine
CID 142300770
4-[1-[(6Z)-1-ethenyl-6-ethylidene-3-methyl-2-pyridinyl]ethenyl]morpholine
CID 142300925
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane
CID 142828340
but-1-ene;ethane;(3Z)-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-amine
CID 144915416
(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine
CID 145173480
1-[2-[3-(methoxymethyl)piperazin-1-yl]benzene-5-id-1-yl]-N,N-dimethylmethanamine;yttrium
CID 155709754

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine?
The IUPAC name of 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine (CID 123648617) is 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine.
What is the SMILES notation for 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine?
The canonical SMILES for 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine is C=C(C(N)=C1C=CC(C)=C(C)N1C(C)CC)N1CC[N+](C)(CCOC)CC1.
What is the InChIKey of 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine?
The InChIKey is LSKVJWIPPXFXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N4O/c1-8-18(3)25-19(4)17(2)9-10-21(25)22(23)20(5)24-11-13-26(6,14-12-24)15-16-27-7/h9-10,18H,5,8,11-16,23H2,1-4,6-7H3/q+1.
What are the key properties of 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine?
1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine has a molecular weight of 375.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine is sourced from PubChem (CID 123648617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).