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

C26H35N3O2 — CID 101103653

IUPACN,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
SMILESC=CCN1CC[C@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@H](C)C1
InChIInChI=1S/C26H35N3O2/c1-5-16-27-17-15-25(20(4)19-27)29(23-9-8-10-24(30)18-23)22-13-11-21(12-14-22)26(31)28(6-2)7-3/h5,8-14,18,20,25,30H,1,6-7,15-17,19H2,2-4H3/t20-,25+/m1/s1
InChIKeyVRFHDRZAAWMJKZ-NLFFAJNJSA-N
MW421.59 g/mol
LogP4.91
Rot. Bonds8

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

N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide (PubChem CID 101103653) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
PubChem CID101103653
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
SMILESC=CCN1CC[C@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@H](C)C1
InChIInChI=1S/C26H35N3O2/c1-5-16-27-17-15-25(20(4)19-27)29(23-9-8-10-24(30)18-23)22-13-11-21(12-14-22)26(31)28(6-2)7-3/h5,8-14,18,20,25,30H,1,6-7,15-17,19H2,2-4H3/t20-,25+/m1/s1
InChIKeyVRFHDRZAAWMJKZ-NLFFAJNJSA-N
XLogP4.91
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The IUPAC name of N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide (CID 101103653) is N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The canonical SMILES for N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide is C=CCN1CC[C@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@H](C)C1.
What is the InChIKey of N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The InChIKey is VRFHDRZAAWMJKZ-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-16-27-17-15-25(20(4)19-27)29(23-9-8-10-24(30)18-23)22-13-11-21(12-14-22)26(31)28(6-2)7-3/h5,8-14,18,20,25,30H,1,6-7,15-17,19H2,2-4H3/t20-,25+/m1/s1.
What are the key properties of N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide has a molecular weight of 421.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-hydroxy-N-[(3R,4S)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide is sourced from PubChem (CID 101103653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).