2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide

C30H34N2O4 — CID 23127016

IUPAC2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)COc1ccc(CCN(Cc2ccccc2)CC(O)COc2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-3-19-31(2)30(34)24-36-29-16-14-25(15-17-29)18-20-32(21-26-10-6-4-7-11-26)22-27(33)23-35-28-12-8-5-9-13-28/h1,4-17,27,33H,18-24H2,2H3
InChIKeyZFENNZIAGQLXDQ-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.64
Rot. Bonds14

About 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide

2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide (PubChem CID 23127016) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide
PubChem CID23127016
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide
SMILESC#CCN(C)C(=O)COc1ccc(CCN(Cc2ccccc2)CC(O)COc2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-3-19-31(2)30(34)24-36-29-16-14-25(15-17-29)18-20-32(21-26-10-6-4-7-11-26)22-27(33)23-35-28-12-8-5-9-13-28/h1,4-17,27,33H,18-24H2,2H3
InChIKeyZFENNZIAGQLXDQ-UHFFFAOYSA-N
XLogP3.64
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid
CID 70163177
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
(2S)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160726
4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide
CID 70164525
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide (CID 23127016) is 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide is C#CCN(C)C(=O)COc1ccc(CCN(Cc2ccccc2)CC(O)COc2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide?
The InChIKey is ZFENNZIAGQLXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-3-19-31(2)30(34)24-36-29-16-14-25(15-17-29)18-20-32(21-26-10-6-4-7-11-26)22-27(33)23-35-28-12-8-5-9-13-28/h1,4-17,27,33H,18-24H2,2H3.
What are the key properties of 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide?
2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide has a molecular weight of 486.61 g/mol, XLogP of 3.64, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[benzyl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-N-methyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 23127016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).