2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide

C16H21N3O2 — CID 76893798

IUPAC2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(CNC(=O)C(N)Cc2ccc(O)cc2)n1C
InChIInChI=1S/C16H21N3O2/c1-11-3-6-13(19(11)2)10-18-16(21)15(17)9-12-4-7-14(20)8-5-12/h3-8,15,20H,9-10,17H2,1-2H3,(H,18,21)
InChIKeyDKJXDUQHXFNVRT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.23
Rot. Bonds5

About 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide

2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 76893798) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID76893798
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(CNC(=O)C(N)Cc2ccc(O)cc2)n1C
InChIInChI=1S/C16H21N3O2/c1-11-3-6-13(19(11)2)10-18-16(21)15(17)9-12-4-7-14(20)8-5-12/h3-8,15,20H,9-10,17H2,1-2H3,(H,18,21)
InChIKeyDKJXDUQHXFNVRT-UHFFFAOYSA-N
XLogP1.23
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485209
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 17543573
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345702
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345804
N-[1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 44369248
N-((1r,4r)-4-(4-hydroxyphenyl)cyclohexyl)-3-(pyridin-2-yl)propanamide
CID 44433701
4-hydroxy-N-[2-(2-methylindol-1-yl)ethyl]benzamide
CID 90680538
(5S)-5-[(4-hydroxyphenyl)methyl]-7-methyl-5H-pyrrolo[1,2-d][1,4]benzodiazepin-6-one
CID 454210
(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CID 70685909
cyclo[2Pal-Leu-Leu-Pro-Tyr-Leu]
CID 118728134
cyclo[4Pal-Leu-Leu-Pro-Tyr-Leu]
CID 118728135
(2S)-2-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]-4-methyl-N-(3-methylbutyl)pentanamide
CID 136030764

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide (CID 76893798) is 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide is Cc1ccc(CNC(=O)C(N)Cc2ccc(O)cc2)n1C.
What is the InChIKey of 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is DKJXDUQHXFNVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-3-6-13(19(11)2)10-18-16(21)15(17)9-12-4-7-14(20)8-5-12/h3-8,15,20H,9-10,17H2,1-2H3,(H,18,21).
What are the key properties of 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 287.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 76893798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).