3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide

C17H27N5O — CID 110958020

IUPAC3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCCCC1
InChIInChI=1S/C17H27N5O/c1-13-8-9-15(20-12-13)22-16(23)10-11-19-17(18-2)21-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,18,19,21)(H,20,22,23)
InChIKeyMBXSTSYHOQIVHK-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.22
Rot. Bonds5

About 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 110958020) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID110958020
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCCCC1
InChIInChI=1S/C17H27N5O/c1-13-8-9-15(20-12-13)22-16(23)10-11-19-17(18-2)21-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,18,19,21)(H,20,22,23)
InChIKeyMBXSTSYHOQIVHK-UHFFFAOYSA-N
XLogP2.22
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.22
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

ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330060
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111018353
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111018352
3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111924268
tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466320
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910768
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111416221
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111855432
3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111623476
N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110959394
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653

Frequently Asked Questions

What is the IUPAC name of 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 110958020) is 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCCCC1.
What is the InChIKey of 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is MBXSTSYHOQIVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-13-8-9-15(20-12-13)22-16(23)10-11-19-17(18-2)21-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H2,18,19,21)(H,20,22,23).
What are the key properties of 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 317.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 110958020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).