N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide

C27H29NO2 — CID 135079346

IUPACN-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide
SMILESCOc1ccc2c(c1C#CC(=O)N(Cc1ccccc1)C1=CCCCC1)CCCC2
InChIInChI=1S/C27H29NO2/c1-30-26-18-16-22-12-8-9-15-24(22)25(26)17-19-27(29)28(23-13-6-3-7-14-23)20-21-10-4-2-5-11-21/h2,4-5,10-11,13,16,18H,3,6-9,12,14-15,20H2,1H3
InChIKeySIMICQNLSJZXAE-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.41
Rot. Bonds4

About N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide

N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide (PubChem CID 135079346) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide
PubChem CID135079346
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC NameN-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide
SMILESCOc1ccc2c(c1C#CC(=O)N(Cc1ccccc1)C1=CCCCC1)CCCC2
InChIInChI=1S/C27H29NO2/c1-30-26-18-16-22-12-8-9-15-24(22)25(26)17-19-27(29)28(23-13-6-3-7-14-23)20-21-10-4-2-5-11-21/h2,4-5,10-11,13,16,18H,3,6-9,12,14-15,20H2,1H3
InChIKeySIMICQNLSJZXAE-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[benzyl(cyclohexen-1-yl)amino]-2,2-dichloro-3-oxopropanoate
CID 15892212
N-benzyl-2-bromo-N-(cyclohexen-1-yl)propanamide
CID 11565999
N-benzyl-2,2,2-trichloro-N-(cyclopenten-1-yl)acetamide
CID 100995756
N-(cyclohexen-1-yl)-N-methyl-2-phenylacetamide
CID 15816334
2-methoxy-N-phenyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 147285912
N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113122080
3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373999
(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methanol
CID 84674437
1-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 14994244
benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate
CID 57212324
3-amino-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 117338427
N-cyclopropyl-N-[[4-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)carbamoylamino]phenyl]methyl]acetamide
CID 119048953

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide?
The IUPAC name of N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide (CID 135079346) is N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide.
What is the SMILES notation for N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide?
The canonical SMILES for N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide is COc1ccc2c(c1C#CC(=O)N(Cc1ccccc1)C1=CCCCC1)CCCC2.
What is the InChIKey of N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide?
The InChIKey is SIMICQNLSJZXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-30-26-18-16-22-12-8-9-15-24(22)25(26)17-19-27(29)28(23-13-6-3-7-14-23)20-21-10-4-2-5-11-21/h2,4-5,10-11,13,16,18H,3,6-9,12,14-15,20H2,1H3.
What are the key properties of N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide?
N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide has a molecular weight of 399.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyclohexen-1-yl)-3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-ynamide is sourced from PubChem (CID 135079346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).