6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

C29H43NO2 — CID 123907039

IUPAC6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCc1c(C(=O)NCCOCC2CC2)ccc2c1=CC(CCC1CCCCCC1)C(C)CC=2
InChIInChI=1S/C29H43NO2/c1-21-9-13-25-15-16-27(29(31)30-17-18-32-20-24-10-11-24)22(2)28(25)19-26(21)14-12-23-7-5-3-4-6-8-23/h13,15-16,19,21,23-24,26H,3-12,14,17-18,20H2,1-2H3,(H,30,31)
InChIKeyNNCXEMBIEGEJAJ-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.12
Rot. Bonds9

About 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (PubChem CID 123907039) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound Name6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
PubChem CID123907039
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCc1c(C(=O)NCCOCC2CC2)ccc2c1=CC(CCC1CCCCCC1)C(C)CC=2
InChIInChI=1S/C29H43NO2/c1-21-9-13-25-15-16-27(29(31)30-17-18-32-20-24-10-11-24)22(2)28(25)19-26(21)14-12-23-7-5-3-4-6-8-23/h13,15-16,19,21,23-24,26H,3-12,14,17-18,20H2,1-2H3,(H,30,31)
InChIKeyNNCXEMBIEGEJAJ-UHFFFAOYSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747355
2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide
CID 123201210
N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123404690
(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
CID 123508541
2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate
CID 123934890
(2E,4E,6E,8E)-N-(2-ethoxyethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 126707961
(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide
CID 175833151
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747473
(3E,4E)-N-[2-(cyclopropylmethoxy)propyl]-2-methyl-4-(3-methylbutylidene)-3-propylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747487
(3E)-N-(2-ethoxyethyl)-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747505
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-ethyl-4-methylidene-3-propylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747597
(3E,4E)-N-[2-(cyclopropylmethoxy)propyl]-3-ethylidene-2-methyl-4-(3-methylbutylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747658

Frequently Asked Questions

What is the IUPAC name of 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The IUPAC name of 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (CID 123907039) is 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is Cc1c(C(=O)NCCOCC2CC2)ccc2c1=CC(CCC1CCCCCC1)C(C)CC=2.
What is the InChIKey of 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The InChIKey is NNCXEMBIEGEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2/c1-21-9-13-25-15-16-27(29(31)30-17-18-32-20-24-10-11-24)22(2)28(25)19-26(21)14-12-23-7-5-3-4-6-8-23/h13,15-16,19,21,23-24,26H,3-12,14,17-18,20H2,1-2H3,(H,30,31).
What are the key properties of 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide has a molecular weight of 437.67 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 123907039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).