1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C26H36N2O2 — CID 42794874

IUPAC1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccn1Cc1ccccc1C)CC1CCCCC1
InChIInChI=1S/C26H36N2O2/c1-3-16-30-21-26(29)20-27(17-23-11-5-4-6-12-23)19-25-14-9-15-28(25)18-24-13-8-7-10-22(24)2/h1,7-10,13-15,23,26,29H,4-6,11-12,16-21H2,2H3
InChIKeyLBMLKFZJMAEUQZ-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.24
Rot. Bonds11

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

1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 42794874) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID42794874
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1cccn1Cc1ccccc1C)CC1CCCCC1
InChIInChI=1S/C26H36N2O2/c1-3-16-30-21-26(29)20-27(17-23-11-5-4-6-12-23)19-25-14-9-15-28(25)18-24-13-8-7-10-22(24)2/h1,7-10,13-15,23,26,29H,4-6,11-12,16-21H2,2H3
InChIKeyLBMLKFZJMAEUQZ-UHFFFAOYSA-N
XLogP4.24
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364927
(2S)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364924
1-[cyclohexyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 42794844
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93116231
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 42794978
(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 7419693
(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7205208
1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]-3-prop-2-ynoxypropan-2-ol
CID 42794671
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 42794853
(2S)-1-[cyclopropylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93161975

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 42794874) is 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1cccn1Cc1ccccc1C)CC1CCCCC1.
What is the InChIKey of 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is LBMLKFZJMAEUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-3-16-30-21-26(29)20-27(17-23-11-5-4-6-12-23)19-25-14-9-15-28(25)18-24-13-8-7-10-22(24)2/h1,7-10,13-15,23,26,29H,4-6,11-12,16-21H2,2H3.
What are the key properties of 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 408.59 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 42794874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).