N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide

C21H34N4O2 — CID 111686358

IUPACN-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H34N4O2/c1-16-9-7-8-12-19(16)27-17(2)15-24-21(22-3)23-14-13-20(26)25-18-10-5-4-6-11-18/h7-9,12,17-18H,4-6,10-11,13-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyAFHBNGUFXCVLJL-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.77
Rot. Bonds8

About N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide

N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111686358) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
PubChem CID111686358
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H34N4O2/c1-16-9-7-8-12-19(16)27-17(2)15-24-21(22-3)23-14-13-20(26)25-18-10-5-4-6-11-18/h7-9,12,17-18H,4-6,10-11,13-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyAFHBNGUFXCVLJL-UHFFFAOYSA-N
XLogP2.77
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.77
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-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111679982
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687023
3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111687166
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
1-cyclohexyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111493148
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111684377
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111589795
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide (CID 111686358) is N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCCCC1)NCC(C)Oc1ccccc1C.
What is the InChIKey of N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is AFHBNGUFXCVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16-9-7-8-12-19(16)27-17(2)15-24-21(22-3)23-14-13-20(26)25-18-10-5-4-6-11-18/h7-9,12,17-18H,4-6,10-11,13-15H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide?
N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 374.53 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111686358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).