N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide

C29H37N3O2 — CID 58313375

IUPACN,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1
InChIInChI=1S/C29H37N3O2/c1-4-18-31-24-14-16-26-25(31)15-17-27(24)32(26)28(22-8-7-9-23(33)19-22)20-10-12-21(13-11-20)29(34)30(5-2)6-3/h4,7-13,19,24-28,33H,1,5-6,14-18H2,2-3H3
InChIKeyIMKJNILQNFCJPZ-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.83
Rot. Bonds8

About N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide

N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide (PubChem CID 58313375) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
PubChem CID58313375
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1
InChIInChI=1S/C29H37N3O2/c1-4-18-31-24-14-16-26-25(31)15-17-27(24)32(26)28(22-8-7-9-23(33)19-22)20-10-12-21(13-11-20)29(34)30(5-2)6-3/h4,7-13,19,24-28,33H,1,5-6,14-18H2,2-3H3
InChIKeyIMKJNILQNFCJPZ-UHFFFAOYSA-N
XLogP4.83
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.83
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-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide (CID 58313375) is N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide is C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1.
What is the InChIKey of N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
The InChIKey is IMKJNILQNFCJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-4-18-31-24-14-16-26-25(31)15-17-27(24)32(26)28(22-8-7-9-23(33)19-22)20-10-12-21(13-11-20)29(34)30(5-2)6-3/h4,7-13,19,24-28,33H,1,5-6,14-18H2,2-3H3.
What are the key properties of N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide?
N,N-diethyl-4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide has a molecular weight of 459.63 g/mol, XLogP of 4.83, 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-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide is sourced from PubChem (CID 58313375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).