N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide

C21H29N3O2 — CID 175526217

IUPACN-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCC(Cc1ccc(N)c(O)c1)N(C)C)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-15(17-7-5-4-6-8-17)11-21(26)23-14-18(24(2)3)12-16-9-10-19(22)20(25)13-16/h4-10,13,15,18,25H,11-12,14,22H2,1-3H3,(H,23,26)
InChIKeyVMRVIMBIYBXCDJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.76
Rot. Bonds8

About N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide

N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide (PubChem CID 175526217) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
PubChem CID175526217
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCC(Cc1ccc(N)c(O)c1)N(C)C)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-15(17-7-5-4-6-8-17)11-21(26)23-14-18(24(2)3)12-16-9-10-19(22)20(25)13-16/h4-10,13,15,18,25H,11-12,14,22H2,1-3H3,(H,23,26)
InChIKeyVMRVIMBIYBXCDJ-UHFFFAOYSA-N
XLogP2.76
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-phenylbutanoyl]amino]propyl]benzamide
CID 139568810
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenylbutanamide
CID 166025605
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
2-(3,4-dihydroxyphenyl)-N-(2-phenylpropyl)acetamide;ethane
CID 144787004
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(4-fluorophenyl)butanamide
CID 166025432
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
3-chloro-4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]benzamide
CID 175526077
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
CID 165405406

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide?
The IUPAC name of N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide (CID 175526217) is N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide.
What is the SMILES notation for N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide?
The canonical SMILES for N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide is CC(CC(=O)NCC(Cc1ccc(N)c(O)c1)N(C)C)c1ccccc1.
What is the InChIKey of N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide?
The InChIKey is VMRVIMBIYBXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(17-7-5-4-6-8-17)11-21(26)23-14-18(24(2)3)12-16-9-10-19(22)20(25)13-16/h4-10,13,15,18,25H,11-12,14,22H2,1-3H3,(H,23,26).
What are the key properties of N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide?
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide has a molecular weight of 355.48 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide is sourced from PubChem (CID 175526217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).