[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid

C27H35N3O3 — CID 69478896

IUPAC[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid
SMILESCCCN1CCC(=C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(=O)O)c2)CC1
InChIInChI=1S/C27H35N3O3/c1-4-16-29-17-14-21(15-18-29)25(23-8-7-9-24(19-23)28-27(32)33)20-10-12-22(13-11-20)26(31)30(5-2)6-3/h7-13,19,28H,4-6,14-18H2,1-3H3,(H,32,33)
InChIKeyVXOIFXUYIWCBQL-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.57
Rot. Bonds8

About [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid

[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid (PubChem CID 69478896) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid
PubChem CID69478896
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid
SMILESCCCN1CCC(=C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(=O)O)c2)CC1
InChIInChI=1S/C27H35N3O3/c1-4-16-29-17-14-21(15-18-29)25(23-8-7-9-24(19-23)28-27(32)33)20-10-12-22(13-11-20)26(31)30(5-2)6-3/h7-13,19,28H,4-6,14-18H2,1-3H3,(H,32,33)
InChIKeyVXOIFXUYIWCBQL-UHFFFAOYSA-N
XLogP5.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 142922018
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
[3-[[4-(diethylcarbamoyl)phenyl]-[1-(2-methoxyethyl)piperidin-4-ylidene]methyl]phenyl] N-ethylcarbamate
CID 91579927
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
N,N-diethyl-4-[[1-(3-methylbut-2-enyl)piperidin-4-ylidene]-phenylmethyl]benzamide
CID 10549849
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
4-[(1-benzylpiperidin-4-ylidene)-(4-chlorophenyl)methyl]-N,N-diethylbenzamide
CID 23435903
N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
3-[[4-(diethylcarbamoyl)phenyl]-[1-(furan-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 10298976
3-[[4-(diethylcarbamoyl)phenyl]-[1-(furan-3-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 10205502
N,N-diethyl-4-[(3-hydroxyphenyl)-(1-methoxypiperidin-4-ylidene)methyl]benzamide
CID 142966943
3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 10277998

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid (CID 69478896) is [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid is CCCN1CCC(=C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(=O)O)c2)CC1.
What is the InChIKey of [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid?
The InChIKey is VXOIFXUYIWCBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-16-29-17-14-21(15-18-29)25(23-8-7-9-24(19-23)28-27(32)33)20-10-12-22(13-11-20)26(31)30(5-2)6-3/h7-13,19,28H,4-6,14-18H2,1-3H3,(H,32,33).
What are the key properties of [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid?
[3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid has a molecular weight of 449.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diethylcarbamoyl)phenyl]-(1-propylpiperidin-4-ylidene)methyl]phenyl]carbamic acid is sourced from PubChem (CID 69478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).