N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide

C25H29N3O2 — CID 60622735

IUPACN-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
SMILESCN(C)CCN(Cc1cccc(C#N)c1)C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C25H29N3O2/c1-27(2)13-14-28(18-20-6-3-5-19(15-20)17-26)25(30)12-11-24(29)23-10-9-21-7-4-8-22(21)16-23/h3,5-6,9-10,15-16H,4,7-8,11-14,18H2,1-2H3
InChIKeyGDLPRMZFPFITPV-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.60
Rot. Bonds9

About N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide

N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide (PubChem CID 60622735) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
PubChem CID60622735
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
SMILESCN(C)CCN(Cc1cccc(C#N)c1)C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C25H29N3O2/c1-27(2)13-14-28(18-20-6-3-5-19(15-20)17-26)25(30)12-11-24(29)23-10-9-21-7-4-8-22(21)16-23/h3,5-6,9-10,15-16H,4,7-8,11-14,18H2,1-2H3
InChIKeyGDLPRMZFPFITPV-UHFFFAOYSA-N
XLogP3.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-oxobutanamide
CID 60622864
N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55975322
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide
CID 146083512
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 55717266
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-5-carboxamide
CID 71865976
4-(2,3-dihydro-1H-inden-5-yl)-N-[(3-fluorophenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 60622855
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide (CID 60622735) is N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide is CN(C)CCN(Cc1cccc(C#N)c1)C(=O)CCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
The InChIKey is GDLPRMZFPFITPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-27(2)13-14-28(18-20-6-3-5-19(15-20)17-26)25(30)12-11-24(29)23-10-9-21-7-4-8-22(21)16-23/h3,5-6,9-10,15-16H,4,7-8,11-14,18H2,1-2H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide?
N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide has a molecular weight of 403.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide is sourced from PubChem (CID 60622735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).