1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C22H28N2O3 — CID 42794956

IUPAC1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccn1Cc1cccc(OC)c1)C1CC1
InChIInChI=1S/C22H28N2O3/c1-3-12-27-17-21(25)16-24(19-9-10-19)15-20-7-5-11-23(20)14-18-6-4-8-22(13-18)26-2/h1,4-8,11,13,19,21,25H,9-10,12,14-17H2,2H3
InChIKeyVZJKFNGNWSLXII-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.52
Rot. Bonds11

About 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 42794956) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID42794956
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccn1Cc1cccc(OC)c1)C1CC1
InChIInChI=1S/C22H28N2O3/c1-3-12-27-17-21(25)16-24(19-9-10-19)15-20-7-5-11-23(20)14-18-6-4-8-22(13-18)26-2/h1,4-8,11,13,19,21,25H,9-10,12,14-17H2,2H3
InChIKeyVZJKFNGNWSLXII-UHFFFAOYSA-N
XLogP2.52
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.52
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-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7249183
(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7216350
cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7264471
1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713068
N-[(4-methoxyphenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 42795161
1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 42794978
(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7205208
1-methoxy-3-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 42794946
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
[(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 7226447
(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218831
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 42794852

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 42794956) is 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1cccn1Cc1cccc(OC)c1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is VZJKFNGNWSLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-12-27-17-21(25)16-24(19-9-10-19)15-20-7-5-11-23(20)14-18-6-4-8-22(13-18)26-2/h1,4-8,11,13,19,21,25H,9-10,12,14-17H2,2H3.
What are the key properties of 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 368.48 g/mol, XLogP of 2.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 42794956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).