N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide

C26H35N3O — CID 10431414

IUPACN,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
SMILESC=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIInChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1
InChIKeyDZIVFTSZIVQCKX-SQJMNOBHSA-N
MW405.59 g/mol
LogP5.20
Rot. Bonds8

About N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide

N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide (PubChem CID 10431414) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
PubChem CID10431414
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC NameN,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
SMILESC=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIInChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1
InChIKeyDZIVFTSZIVQCKX-SQJMNOBHSA-N
XLogP5.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.20
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 N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The IUPAC name of N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide (CID 10431414) is N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The canonical SMILES for N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide is C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1.
What is the InChIKey of N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The InChIKey is DZIVFTSZIVQCKX-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1.
What are the key properties of N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide has a molecular weight of 405.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide is sourced from PubChem (CID 10431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).