(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone

C13H21N3O2 — CID 62988095

IUPAC(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCC(C)n1cc(N)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C13H21N3O2/c1-10(2)16-9-11(14)8-12(16)13(17)15-4-3-6-18-7-5-15/h8-10H,3-7,14H2,1-2H3
InChIKeyMTYAHQMRRMMGDN-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.51
Rot. Bonds2

About (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone

(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 62988095) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
PubChem CID62988095
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESCC(C)n1cc(N)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C13H21N3O2/c1-10(2)16-9-11(14)8-12(16)13(17)15-4-3-6-18-7-5-15/h8-10H,3-7,14H2,1-2H3
InChIKeyMTYAHQMRRMMGDN-UHFFFAOYSA-N
XLogP1.51
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974750
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835088
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114045
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone
CID 43644139
(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103530028
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973851
(4-amino-1-propan-2-ylpyrrol-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43643737
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55151996
(4-amino-1-propan-2-ylpyrrol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102776897
2-[4-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 66422545
(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882198
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone (CID 62988095) is (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone is CC(C)n1cc(N)cc1C(=O)N1CCCOCC1.
What is the InChIKey of (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is MTYAHQMRRMMGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)16-9-11(14)8-12(16)13(17)15-4-3-6-18-7-5-15/h8-10H,3-7,14H2,1-2H3.
What are the key properties of (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone?
(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62988095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).