1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone

C27H36N4O — CID 177189645

IUPAC1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone
SMILESC=C(N)CCN(C(=C)CN1CCC(c2cccc(C)n2)CC1)c1cc(C(C)=O)ccc1C
InChIInChI=1S/C27H36N4O/c1-19-9-10-25(23(5)32)17-27(19)31(16-11-20(2)28)22(4)18-30-14-12-24(13-15-30)26-8-6-7-21(3)29-26/h6-10,17,24H,2,4,11-16,18,28H2,1,3,5H3
InChIKeyGZBYODAHEUYRNI-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.96
Rot. Bonds9

About 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone

1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone (PubChem CID 177189645) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone
PubChem CID177189645
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone
SMILESC=C(N)CCN(C(=C)CN1CCC(c2cccc(C)n2)CC1)c1cc(C(C)=O)ccc1C
InChIInChI=1S/C27H36N4O/c1-19-9-10-25(23(5)32)17-27(19)31(16-11-20(2)28)22(4)18-30-14-12-24(13-15-30)26-8-6-7-21(3)29-26/h6-10,17,24H,2,4,11-16,18,28H2,1,3,5H3
InChIKeyGZBYODAHEUYRNI-UHFFFAOYSA-N
XLogP4.96
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(oxan-2-ylmethyl)amino]-4-methylbenzamide
CID 177190184
[4-(6-methyl-2-pyridinyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 95824132
4-(6-methyl-2-pyridinyl)piperidine-1-carboxylic acid
CID 134498935
4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid
CID 177320631
(4E)-4-[1-[6-[1-[2-[5-(4,4-dimethylpent-1-en-2-yl)-2-methyl-N-(oxetan-2-ylmethyl)anilino]prop-2-enyl]piperidin-4-yl]-2-pyridinyl]hexan-3-ylidene]-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 167021017
4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane
CID 177189968
3-[2-[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-methylamino]-4-methylbenzoic acid
CID 177189926
5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 177190077
N-[2-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]ethyl]oxane-3-carboxamide
CID 146329997
3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(2,2-difluoropropyl)amino]-4-methylbenzoic acid
CID 177190219
4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid
CID 177190009

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone (CID 177189645) is 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone is C=C(N)CCN(C(=C)CN1CCC(c2cccc(C)n2)CC1)c1cc(C(C)=O)ccc1C.
What is the InChIKey of 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone?
The InChIKey is GZBYODAHEUYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-19-9-10-25(23(5)32)17-27(19)31(16-11-20(2)28)22(4)18-30-14-12-24(13-15-30)26-8-6-7-21(3)29-26/h6-10,17,24H,2,4,11-16,18,28H2,1,3,5H3.
What are the key properties of 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone?
1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone is sourced from PubChem (CID 177189645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).