N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide

C16H18N2O — CID 103999288

IUPACN-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C16H18N2O/c1-2-7-18(11-12-3-4-12)16(19)13-5-6-14-9-17-10-15(14)8-13/h1,5-6,8,12,17H,3-4,7,9-11H2
InChIKeyMSSMBVWJOMLCOX-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.78
Rot. Bonds4

About N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide

N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103999288) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103999288
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC NameN-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C16H18N2O/c1-2-7-18(11-12-3-4-12)16(19)13-5-6-14-9-17-10-15(14)8-13/h1,5-6,8,12,17H,3-4,7,9-11H2
InChIKeyMSSMBVWJOMLCOX-UHFFFAOYSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
CID 113330065
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-prop-2-ynylbenzamide
CID 115532616
N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-carboxamide
CID 115532695
N-(cyclopropylmethyl)-4-ethoxy-N-prop-2-ynylbenzamide
CID 113330071
N-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 167975914
2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
CID 112547700
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
CID 107033410

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103999288) is N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide is C#CCN(CC1CC1)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is MSSMBVWJOMLCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-7-18(11-12-3-4-12)16(19)13-5-6-14-9-17-10-15(14)8-13/h1,5-6,8,12,17H,3-4,7,9-11H2.
What are the key properties of N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103999288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).