1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea

C39H56N6O — CID 98560400

IUPAC1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
SMILESCc1ccc(/C=C\C(=N\NC(=O)N/N=C(/C=C\c2ccc(C)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1
InChIInChI=1S/C39H56N6O/c1-31-13-17-33(18-14-31)21-23-35(38(3,4)29-44-25-9-7-10-26-44)40-42-37(46)43-41-36(24-22-34-19-15-32(2)16-20-34)39(5,6)30-45-27-11-8-12-28-45/h13-24H,7-12,25-30H2,1-6H3,(H2,42,43,46)/b23-21-,24-22-,40-35-,41-36-
InChIKeyYDXSFKJPBVDNEE-FLACSBHQSA-N
MW624.92 g/mol
LogP8.07
Rot. Bonds12

About 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea

1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea (PubChem CID 98560400) has the molecular formula C39H56N6O and a molecular weight of 624.92 g/mol. Its IUPAC name is 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea.

Molecular Properties

Compound Name1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
PubChem CID98560400
Molecular FormulaC39H56N6O
Molecular Weight624.92 g/mol
Exact Mass624.45
IUPAC Name1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
SMILESCc1ccc(/C=C\C(=N\NC(=O)N/N=C(/C=C\c2ccc(C)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1
InChIInChI=1S/C39H56N6O/c1-31-13-17-33(18-14-31)21-23-35(38(3,4)29-44-25-9-7-10-26-44)40-42-37(46)43-41-36(24-22-34-19-15-32(2)16-20-34)39(5,6)30-45-27-11-8-12-28-45/h13-24H,7-12,25-30H2,1-6H3,(H2,42,43,46)/b23-21-,24-22-,40-35-,41-36-
InChIKeyYDXSFKJPBVDNEE-FLACSBHQSA-N
XLogP8.07
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 6331445
1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride
CID 6519178
1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 99669425
(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-one
CID 92531025
(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride
CID 6474494
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 922810
(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide
CID 5386920
(E)-3-(4-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]prop-2-enamide
CID 60575021
2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6894538
4-(azepan-1-yl)-3,3-dimethylbutan-2-one
CID 59854594
3-(azocan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 63196246

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The IUPAC name of 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea (CID 98560400) is 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea.
What is the SMILES notation for 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The canonical SMILES for 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea is Cc1ccc(/C=C\C(=N\NC(=O)N/N=C(/C=C\c2ccc(C)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.
What is the InChIKey of 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The InChIKey is YDXSFKJPBVDNEE-FLACSBHQSA-N. The full InChI is InChI=1S/C39H56N6O/c1-31-13-17-33(18-14-31)21-23-35(38(3,4)29-44-25-9-7-10-26-44)40-42-37(46)43-41-36(24-22-34-19-15-32(2)16-20-34)39(5,6)30-45-27-11-8-12-28-45/h13-24H,7-12,25-30H2,1-6H3,(H2,42,43,46)/b23-21-,24-22-,40-35-,41-36-.
What are the key properties of 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea has a molecular weight of 624.92 g/mol, XLogP of 8.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea is sourced from PubChem (CID 98560400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).