N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide

C12H21N3O — CID 115747414

IUPACN,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide
SMILESCNC(=O)C(NCc1cccn1C)C(C)C
InChIInChI=1S/C12H21N3O/c1-9(2)11(12(16)13-3)14-8-10-6-5-7-15(10)4/h5-7,9,11,14H,8H2,1-4H3,(H,13,16)
InChIKeyPFYWOUQTUJVLHV-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.89
Rot. Bonds5

About N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide

N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide (PubChem CID 115747414) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide
PubChem CID115747414
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide
SMILESCNC(=O)C(NCc1cccn1C)C(C)C
InChIInChI=1S/C12H21N3O/c1-9(2)11(12(16)13-3)14-8-10-6-5-7-15(10)4/h5-7,9,11,14H,8H2,1-4H3,(H,13,16)
InChIKeyPFYWOUQTUJVLHV-UHFFFAOYSA-N
XLogP0.89
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-dimethyl-2-[(1-methylpyrrol-3-yl)methylamino]butanamide
CID 115868089
(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol
CID 79249305
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid
CID 106423129
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
1-methyl-3-[4-[(1-methylpyrrol-2-yl)methylamino]phenyl]urea
CID 62131330
2-(azetidin-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 106416766
N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide
CID 114186109
2-methyl-2-(methylamino)-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 106416600
(2S)-2-amino-N-[(1-methylpyrrol-2-yl)methyl]-2-phenylacetamide
CID 114186160
2-amino-N-[(1-methylpyrrol-2-yl)methyl]pent-4-enamide
CID 106416709
5-amino-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 106416804
1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea
CID 103709997

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide?
The IUPAC name of N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide (CID 115747414) is N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide.
What is the SMILES notation for N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide?
The canonical SMILES for N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide is CNC(=O)C(NCc1cccn1C)C(C)C.
What is the InChIKey of N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide?
The InChIKey is PFYWOUQTUJVLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)11(12(16)13-3)14-8-10-6-5-7-15(10)4/h5-7,9,11,14H,8H2,1-4H3,(H,13,16).
What are the key properties of N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide?
N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide has a molecular weight of 223.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide is sourced from PubChem (CID 115747414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).