N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide

C19H30ClN5O — CID 109462614

IUPACN-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H30ClN5O/c1-4-14(2)23-18(26)8-10-22-19(21-3)24-16-9-11-25(13-16)17-7-5-6-15(20)12-17/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,23,26)(H2,21,22,24)
InChIKeyHEMQHSFHVXUUBT-UHFFFAOYSA-N
MW379.94 g/mol
LogP2.39
Rot. Bonds7

About N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 109462614) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID109462614
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC NameN-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H30ClN5O/c1-4-14(2)23-18(26)8-10-22-19(21-3)24-16-9-11-25(13-16)17-7-5-6-15(20)12-17/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,23,26)(H2,21,22,24)
InChIKeyHEMQHSFHVXUUBT-UHFFFAOYSA-N
XLogP2.39
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-butan-2-yl-3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109463225
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109463870
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 109464073
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109463312
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109463105

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide (CID 109462614) is N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is HEMQHSFHVXUUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O/c1-4-14(2)23-18(26)8-10-22-19(21-3)24-16-9-11-25(13-16)17-7-5-6-15(20)12-17/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H,23,26)(H2,21,22,24).
What are the key properties of N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 379.94 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 109462614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).