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

C20H32N4O — CID 111635358

IUPACN-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCc1ccccc1CN/C(=N/C)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C20H32N4O/c1-3-16-9-7-8-10-17(16)15-23-20(21-2)22-14-13-19(25)24-18-11-5-4-6-12-18/h7-10,18H,3-6,11-15H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyMNDKEIWHEOPBBR-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.75
Rot. Bonds7

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

N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111635358) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111635358
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCc1ccccc1CN/C(=N/C)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C20H32N4O/c1-3-16-9-7-8-10-17(16)15-23-20(21-2)22-14-13-19(25)24-18-11-5-4-6-12-18/h7-10,18H,3-6,11-15H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyMNDKEIWHEOPBBR-UHFFFAOYSA-N
XLogP2.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111690331
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191
N-cyclopentyl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111957672
N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111900894
N-cyclohexyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111226709
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
N-cyclohexyl-3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111183146
N-cyclohexyl-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111854053
N-cyclopentyl-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193162
N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111849548

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111635358) is N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is CCc1ccccc1CN/C(=N/C)NCCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is MNDKEIWHEOPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-16-9-7-8-10-17(16)15-23-20(21-2)22-14-13-19(25)24-18-11-5-4-6-12-18/h7-10,18H,3-6,11-15H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 344.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111635358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).