[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C21H27N3O3 — CID 110816688

IUPAC[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-16(2)15-27-19-6-4-17(5-7-19)20(25)23-10-3-11-24(13-12-23)21(26)18-8-9-22-14-18/h4-9,14,16,22H,3,10-13,15H2,1-2H3
InChIKeyKARJUZCKPAIOAQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.04
Rot. Bonds5

About [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816688) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816688
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-16(2)15-27-19-6-4-17(5-7-19)20(25)23-10-3-11-24(13-12-23)21(26)18-8-9-22-14-18/h4-9,14,16,22H,3,10-13,15H2,1-2H3
InChIKeyKARJUZCKPAIOAQ-UHFFFAOYSA-N
XLogP3.04
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
[4-(furan-2-carbonyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 38911250
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 2995080
[4-(dimethylamino)phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814773
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
N-[4-(2-methylpropoxy)phenyl]-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832218
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816688) is [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is CC(C)COc1ccc(C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)cc1.
What is the InChIKey of [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KARJUZCKPAIOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(2)15-27-19-6-4-17(5-7-19)20(25)23-10-3-11-24(13-12-23)21(26)18-8-9-22-14-18/h4-9,14,16,22H,3,10-13,15H2,1-2H3.
What are the key properties of [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
[4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxy)phenyl]-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).