N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide

C18H21N3O — CID 94588890

IUPACN-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide
SMILESC#CCN(CC(=O)N(C)CCC#N)[C@H]1CCc2ccccc21
InChIInChI=1S/C18H21N3O/c1-3-12-21(14-18(22)20(2)13-6-11-19)17-10-9-15-7-4-5-8-16(15)17/h1,4-5,7-8,17H,6,9-10,12-14H2,2H3/t17-/m0/s1
InChIKeyONCRBCDTLGMSBO-KRWDZBQOSA-N
MW295.39 g/mol
LogP1.98
Rot. Bonds6

About N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide

N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide (PubChem CID 94588890) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide
PubChem CID94588890
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC NameN-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide
SMILESC#CCN(CC(=O)N(C)CCC#N)[C@H]1CCc2ccccc21
InChIInChI=1S/C18H21N3O/c1-3-12-21(14-18(22)20(2)13-6-11-19)17-10-9-15-7-4-5-8-16(15)17/h1,4-5,7-8,17H,6,9-10,12-14H2,2H3/t17-/m0/s1
InChIKeyONCRBCDTLGMSBO-KRWDZBQOSA-N
XLogP1.98
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60510407
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
N-(4-acetylphenyl)-3-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]propanamide
CID 56524925
N-(2-(18F)fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472295
N-(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472248
2-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]-N-methyl-N-phenylacetamide
CID 111332362
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696457

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide (CID 94588890) is N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide is C#CCN(CC(=O)N(C)CCC#N)[C@H]1CCc2ccccc21.
What is the InChIKey of N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide?
The InChIKey is ONCRBCDTLGMSBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O/c1-3-12-21(14-18(22)20(2)13-6-11-19)17-10-9-15-7-4-5-8-16(15)17/h1,4-5,7-8,17H,6,9-10,12-14H2,2H3/t17-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide?
N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide has a molecular weight of 295.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide is sourced from PubChem (CID 94588890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).