4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide

C27H37N3O — CID 101103649

IUPAC4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
SMILESC=CCN1C[C@@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIInChI=1S/C27H37N3O/c1-6-18-29-20-21(4)26(19-22(29)5)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m1/s1
InChIKeyTXZPROJVVZKUCS-UFPGJGBJSA-N
MW419.61 g/mol
LogP5.59
Rot. Bonds8

About 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide

4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide (PubChem CID 101103649) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
PubChem CID101103649
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
SMILESC=CCN1C[C@@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIInChI=1S/C27H37N3O/c1-6-18-29-20-21(4)26(19-22(29)5)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m1/s1
InChIKeyTXZPROJVVZKUCS-UFPGJGBJSA-N
XLogP5.59
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?
The IUPAC name of 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide (CID 101103649) is 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?
The canonical SMILES for 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide is C=CCN1C[C@@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C.
What is the InChIKey of 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?
The InChIKey is TXZPROJVVZKUCS-UFPGJGBJSA-N. The full InChI is InChI=1S/C27H37N3O/c1-6-18-29-20-21(4)26(19-22(29)5)30(24-12-10-9-11-13-24)25-16-14-23(15-17-25)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m1/s1.
What are the key properties of 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide?
4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide has a molecular weight of 419.61 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(2S,4S,5R)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide is sourced from PubChem (CID 101103649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).