1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone

C22H30N4O — CID 89085344

IUPAC1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone
SMILESC=C/C=c1/cc(C2C=C(C(C)=O)CNC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H30N4O/c1-3-4-16-9-17(19-10-18(15(2)27)13-25-14-19)11-22(21(16)12-23)26-20-5-7-24-8-6-20/h3-4,9-12,19-20,24-26H,1,5-8,13-14,23H2,2H3/b16-4-,21-12+
InChIKeyDFCYRQJYCMXSLD-IZUWLQBNSA-N
MW366.51 g/mol
LogP0.72
Rot. Bonds5

About 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone

1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone (PubChem CID 89085344) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone
PubChem CID89085344
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone
SMILESC=C/C=c1/cc(C2C=C(C(C)=O)CNC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H30N4O/c1-3-4-16-9-17(19-10-18(15(2)27)13-25-14-19)11-22(21(16)12-23)26-20-5-7-24-8-6-20/h3-4,9-12,19-20,24-26H,1,5-8,13-14,23H2,2H3/b16-4-,21-12+
InChIKeyDFCYRQJYCMXSLD-IZUWLQBNSA-N
XLogP0.72
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone (CID 89085344) is 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone is C=C/C=c1/cc(C2C=C(C(C)=O)CNC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone?
The InChIKey is DFCYRQJYCMXSLD-IZUWLQBNSA-N. The full InChI is InChI=1S/C22H30N4O/c1-3-4-16-9-17(19-10-18(15(2)27)13-25-14-19)11-22(21(16)12-23)26-20-5-7-24-8-6-20/h3-4,9-12,19-20,24-26H,1,5-8,13-14,23H2,2H3/b16-4-,21-12+.
What are the key properties of 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone?
1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone has a molecular weight of 366.51 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-5-yl]ethanone is sourced from PubChem (CID 89085344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).