(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol

C18H27NO4 — CID 93162883

IUPAC(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCCOC)Cc1cccc(OC)c1
InChIInChI=1S/C18H27NO4/c1-4-10-23-15-17(20)14-19(9-6-11-21-2)13-16-7-5-8-18(12-16)22-3/h1,5,7-8,12,17,20H,6,9-11,13-15H2,2-3H3/t17-/m1/s1
InChIKeyNQTKAKRUAJGJTF-QGZVFWFLSA-N
MW321.42 g/mol
LogP1.54
Rot. Bonds12

About (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93162883) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93162883
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCCOC)Cc1cccc(OC)c1
InChIInChI=1S/C18H27NO4/c1-4-10-23-15-17(20)14-19(9-6-11-21-2)13-16-7-5-8-18(12-16)22-3/h1,5,7-8,12,17,20H,6,9-11,13-15H2,2-3H3/t17-/m1/s1
InChIKeyNQTKAKRUAJGJTF-QGZVFWFLSA-N
XLogP1.54
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7216350
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389
(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
CID 93162876
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713954
1-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713733
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 24713597
(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98629438
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93162883) is (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(CCCOC)Cc1cccc(OC)c1.
What is the InChIKey of (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is NQTKAKRUAJGJTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-10-23-15-17(20)14-19(9-6-11-21-2)13-16-7-5-8-18(12-16)22-3/h1,5,7-8,12,17,20H,6,9-11,13-15H2,2-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 321.42 g/mol, XLogP of 1.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93162883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).