N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide

C19H30N4O — CID 111738800

IUPACN-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)N2CCC(C)(C)C2)c1
InChIInChI=1S/C19H30N4O/c1-5-7-17(24)22-16-9-6-8-15(12-16)13-21-18(20-4)23-11-10-19(2,3)14-23/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,20,21)(H,22,24)
InChIKeyXBVYETDOMKUWCT-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.23
Rot. Bonds5

About N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide

N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111738800) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111738800
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC NameN-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)N2CCC(C)(C)C2)c1
InChIInChI=1S/C19H30N4O/c1-5-7-17(24)22-16-9-6-8-15(12-16)13-21-18(20-4)23-11-10-19(2,3)14-23/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,20,21)(H,22,24)
InChIKeyXBVYETDOMKUWCT-UHFFFAOYSA-N
XLogP3.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738049
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111154040
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111739057
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111745325
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111738990
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738437

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide (CID 111738800) is N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(CN/C(=N\C)N2CCC(C)(C)C2)c1.
What is the InChIKey of N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is XBVYETDOMKUWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-5-7-17(24)22-16-9-6-8-15(12-16)13-21-18(20-4)23-11-10-19(2,3)14-23/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,20,21)(H,22,24).
What are the key properties of N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide?
N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 330.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111738800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).