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

C27H37N3O2 — CID 10717752

IUPACN,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
SMILESC=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1
InChIInChI=1S/C27H37N3O2/c1-6-17-28-18-16-26(21(4)20-28)30(24-10-9-11-25(19-24)32-5)23-14-12-22(13-15-23)27(31)29(7-2)8-3/h6,9-15,19,21,26H,1,7-8,16-18,20H2,2-5H3/t21-,26-/m1/s1
InChIKeySGYVOQJXUAPLMV-QFQXNSOFSA-N
MW435.61 g/mol
LogP5.21
Rot. Bonds9

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

N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide (PubChem CID 10717752) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
PubChem CID10717752
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide
SMILESC=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1
InChIInChI=1S/C27H37N3O2/c1-6-17-28-18-16-26(21(4)20-28)30(24-10-9-11-25(19-24)32-5)23-14-12-22(13-15-23)27(31)29(7-2)8-3/h6,9-15,19,21,26H,1,7-8,16-18,20H2,2-5H3/t21-,26-/m1/s1
InChIKeySGYVOQJXUAPLMV-QFQXNSOFSA-N
XLogP5.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
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-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The IUPAC name of N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide (CID 10717752) is N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The canonical SMILES for N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide is C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1.
What is the InChIKey of N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
The InChIKey is SGYVOQJXUAPLMV-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-6-17-28-18-16-26(21(4)20-28)30(24-10-9-11-25(19-24)32-5)23-14-12-22(13-15-23)27(31)29(7-2)8-3/h6,9-15,19,21,26H,1,7-8,16-18,20H2,2-5H3/t21-,26-/m1/s1.
What are the key properties of N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide?
N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide has a molecular weight of 435.61 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-methoxy-N-[(3R,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide is sourced from PubChem (CID 10717752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).