N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide

C27H35N3O2 — CID 53258998

IUPACN,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
SMILESC=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIInChI=1S/C27H35N3O2/c1-5-15-28-18-23-17-24(19-28)30(23)26(22-9-8-10-25(16-22)32-4)20-11-13-21(14-12-20)27(31)29(6-2)7-3/h5,8-14,16,23-24,26H,1,6-7,15,17-19H2,2-4H3
InChIKeyFADXIKFNLNFDLC-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.21
Rot. Bonds9

About N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide

N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide (PubChem CID 53258998) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
PubChem CID53258998
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
SMILESC=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIInChI=1S/C27H35N3O2/c1-5-15-28-18-23-17-24(19-28)30(23)26(22-9-8-10-25(16-22)32-4)20-11-13-21(14-12-20)27(31)29(6-2)7-3/h5,8-14,16,23-24,26H,1,6-7,15,17-19H2,2-4H3
InChIKeyFADXIKFNLNFDLC-UHFFFAOYSA-N
XLogP4.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.21
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-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide (CID 53258998) is N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide is C=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1.
What is the InChIKey of N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
The InChIKey is FADXIKFNLNFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-5-15-28-18-23-17-24(19-28)30(23)26(22-9-8-10-25(16-22)32-4)20-11-13-21(14-12-20)27(31)29(6-2)7-3/h5,8-14,16,23-24,26H,1,6-7,15,17-19H2,2-4H3.
What are the key properties of N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide?
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide has a molecular weight of 433.60 g/mol, XLogP of 4.21, 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-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide is sourced from PubChem (CID 53258998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).