N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide

C21H22N4O3 — CID 87926841

IUPACN-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
SMILESN#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H22N4O3/c22-10-11-23-20(27)19(12-14-4-8-18(26)9-5-14)25-21(28)24-17-7-6-15-2-1-3-16(15)13-17/h4-9,13,19,26H,1-3,11-12H2,(H,23,27)(H2,24,25,28)
InChIKeyTWFBTWSOYQLZGH-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.25
Rot. Bonds6

About N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide

N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide (PubChem CID 87926841) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
PubChem CID87926841
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
SMILESN#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H22N4O3/c22-10-11-23-20(27)19(12-14-4-8-18(26)9-5-14)25-21(28)24-17-7-6-15-2-1-3-16(15)13-17/h4-9,13,19,26H,1-3,11-12H2,(H,23,27)(H2,24,25,28)
InChIKeyTWFBTWSOYQLZGH-UHFFFAOYSA-N
XLogP2.25
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
(2R)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-methylpentanoic acid
CID 78976000
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-ethylphenyl)urea
CID 17282136
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 61183883
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide (CID 87926841) is N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide is N#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is TWFBTWSOYQLZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-10-11-23-20(27)19(12-14-4-8-18(26)9-5-14)25-21(28)24-17-7-6-15-2-1-3-16(15)13-17/h4-9,13,19,26H,1-3,11-12H2,(H,23,27)(H2,24,25,28).
What are the key properties of N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide?
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 378.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 87926841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).