1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride

C37H51Cl3N6O — CID 6519178

IUPAC1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride
SMILESCC(C)(CN1CCCCC1)C(/C=C/c1ccc(Cl)cc1)=N\NC(=O)N/N=C(/C=C/c1ccc(Cl)cc1)C(C)(C)CN1CCCCC1.Cl
InChIInChI=1S/C37H50Cl2N6O.ClH/c1-36(2,27-44-23-7-5-8-24-44)33(21-15-29-11-17-31(38)18-12-29)40-42-35(46)43-41-34(22-16-30-13-19-32(39)20-14-30)37(3,4)28-45-25-9-6-10-26-45;/h11-22H,5-10,23-28H2,1-4H3,(H2,42,43,46);1H/b21-15+,22-16+,40-33-,41-34-;
InChIKeyVUKIXGDYBZEWSX-WBBKZSMVSA-N
MW702.22 g/mol
LogP9.18
Rot. Bonds12

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

1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride (PubChem CID 6519178) has the molecular formula C37H51Cl3N6O and a molecular weight of 702.22 g/mol. Its IUPAC name is 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride
PubChem CID6519178
Molecular FormulaC37H51Cl3N6O
Molecular Weight702.22 g/mol
Exact Mass700.32
IUPAC Name1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride
SMILESCC(C)(CN1CCCCC1)C(/C=C/c1ccc(Cl)cc1)=N\NC(=O)N/N=C(/C=C/c1ccc(Cl)cc1)C(C)(C)CN1CCCCC1.Cl
InChIInChI=1S/C37H50Cl2N6O.ClH/c1-36(2,27-44-23-7-5-8-24-44)33(21-15-29-11-17-31(38)18-12-29)40-42-35(46)43-41-34(22-16-30-13-19-32(39)20-14-30)37(3,4)28-45-25-9-6-10-26-45;/h11-22H,5-10,23-28H2,1-4H3,(H2,42,43,46);1H/b21-15+,22-16+,40-33-,41-34-;
InChIKeyVUKIXGDYBZEWSX-WBBKZSMVSA-N
XLogP9.18
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.22
LogP ≤ 59.18
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)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 98560400
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)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea
CID 56968621
(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-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
1-[4-(4-chlorophenyl)phenyl]-3-(2,2-dimethyl-4-piperidin-1-ylbutyl)urea
CID 143531550
methyl (Z)-3-(4-chlorophenyl)-2-(piperidin-1-ylmethyl)prop-2-enoate
CID 5476455

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride?
The IUPAC name of 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride (CID 6519178) is 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride?
The canonical SMILES for 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride is CC(C)(CN1CCCCC1)C(/C=C/c1ccc(Cl)cc1)=N\NC(=O)N/N=C(/C=C/c1ccc(Cl)cc1)C(C)(C)CN1CCCCC1.Cl.
What is the InChIKey of 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride?
The InChIKey is VUKIXGDYBZEWSX-WBBKZSMVSA-N. The full InChI is InChI=1S/C37H50Cl2N6O.ClH/c1-36(2,27-44-23-7-5-8-24-44)33(21-15-29-11-17-31(38)18-12-29)40-42-35(46)43-41-34(22-16-30-13-19-32(39)20-14-30)37(3,4)28-45-25-9-6-10-26-45;/h11-22H,5-10,23-28H2,1-4H3,(H2,42,43,46);1H/b21-15+,22-16+,40-33-,41-34-;.
What are the key properties of 1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride?
1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride has a molecular weight of 702.22 g/mol, XLogP of 9.18, 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)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride is sourced from PubChem (CID 6519178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).