(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C12H20N4O — CID 43643113

IUPAC(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(N)cn2C)CC1
InChIInChI=1S/C12H20N4O/c1-14-4-3-5-16(7-6-14)12(17)11-8-10(13)9-15(11)2/h8-9H,3-7,13H2,1-2H3
InChIKeyYFHQVMCUTBXFKC-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.38
Rot. Bonds1

About (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 43643113) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID43643113
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(N)cn2C)CC1
InChIInChI=1S/C12H20N4O/c1-14-4-3-5-16(7-6-14)12(17)11-8-10(13)9-15(11)2/h8-9H,3-7,13H2,1-2H3
InChIKeyYFHQVMCUTBXFKC-UHFFFAOYSA-N
XLogP0.38
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 168680016
1-[4-(4-amino-1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 61110812
(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150471
(4-amino-1-methylpyrrol-2-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62886059
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-1-methylpyrrol-2-yl)methanone
CID 61108285
(4-amino-1-methylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43642494
N-[1-(4-amino-1-methylpyrrole-2-carbonyl)piperidin-3-yl]acetamide
CID 61110247
(4-amino-1-methylpyrrol-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114542489
(4-amino-1-methylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43642026
(4-amino-1-methylpyrrol-2-yl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 43642458
(4-amino-1-methylpyrrol-2-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62122802
1-(4-amino-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
CID 43643152

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 43643113) is (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc(N)cn2C)CC1.
What is the InChIKey of (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YFHQVMCUTBXFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-14-4-3-5-16(7-6-14)12(17)11-8-10(13)9-15(11)2/h8-9H,3-7,13H2,1-2H3.
What are the key properties of (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 236.32 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 43643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).