1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide

C33H42N4O3 — CID 144843125

IUPAC1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide
SMILESCO.COc1ccc(NC(=O)N2CCCCNCCCC2)cc1.c1ccc(-c2ccn(-c3ccccc3)c2)cc1
InChIInChI=1S/C16H25N3O2.C16H13N.CH4O/c1-21-15-8-6-14(7-9-15)18-16(20)19-12-4-2-10-17-11-3-5-13-19;1-3-7-14(8-4-1)15-11-12-17(13-15)16-9-5-2-6-10-16;1-2/h6-9,17H,2-5,10-13H2,1H3,(H,18,20);1-13H;2H,1H3
InChIKeyHYGQEFOIEGDFCL-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.45
Rot. Bonds4

About 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide

1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide (PubChem CID 144843125) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide.

Molecular Properties

Compound Name1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide
PubChem CID144843125
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide
SMILESCO.COc1ccc(NC(=O)N2CCCCNCCCC2)cc1.c1ccc(-c2ccn(-c3ccccc3)c2)cc1
InChIInChI=1S/C16H25N3O2.C16H13N.CH4O/c1-21-15-8-6-14(7-9-15)18-16(20)19-12-4-2-10-17-11-3-5-13-19;1-3-7-14(8-4-1)15-11-12-17(13-15)16-9-5-2-6-10-16;1-2/h6-9,17H,2-5,10-13H2,1H3,(H,18,20);1-13H;2H,1H3
InChIKeyHYGQEFOIEGDFCL-UHFFFAOYSA-N
XLogP6.45
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;4-phenylpyridine
CID 144843100
N-(4-methoxyphenyl)-1,6-diazacycloundecane-1-carboxamide
CID 144843106
N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene
CID 144843104
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
CID 144843117
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
N-(4-methoxyphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3235204
N-(4-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 169490460
N-(4-methoxyphenyl)diazepane-1-carboxamide
CID 142097805
N-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxamide
CID 175001605
tert-butyl formate;N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 174768397

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide?
The IUPAC name of 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide (CID 144843125) is 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide.
What is the SMILES notation for 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide?
The canonical SMILES for 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide is CO.COc1ccc(NC(=O)N2CCCCNCCCC2)cc1.c1ccc(-c2ccn(-c3ccccc3)c2)cc1.
What is the InChIKey of 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide?
The InChIKey is HYGQEFOIEGDFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C16H13N.CH4O/c1-21-15-8-6-14(7-9-15)18-16(20)19-12-4-2-10-17-11-3-5-13-19;1-3-7-14(8-4-1)15-11-12-17(13-15)16-9-5-2-6-10-16;1-2/h6-9,17H,2-5,10-13H2,1H3,(H,18,20);1-13H;2H,1H3.
What are the key properties of 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide?
1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide is sourced from PubChem (CID 144843125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).