N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide

C20H31ClN4O3 — CID 111408657

IUPACN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H31ClN4O3/c1-15-6-7-18(17(21)13-15)25-19(26)8-10-24-20(22-2)23-9-4-11-27-14-16-5-3-12-28-16/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyKYLZMSCVHKZUEM-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.73
Rot. Bonds10

About N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111408657) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
PubChem CID111408657
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H31ClN4O3/c1-15-6-7-18(17(21)13-15)25-19(26)8-10-24-20(22-2)23-9-4-11-27-14-16-5-3-12-28-16/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyKYLZMSCVHKZUEM-UHFFFAOYSA-N
XLogP2.73
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111408656
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111408865
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
N-(5-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 94025746
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393
N-(4-fluorophenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111407882
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110978944
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide (CID 111408657) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCCOCC1CCCO1)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is KYLZMSCVHKZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-15-6-7-18(17(21)13-15)25-19(26)8-10-24-20(22-2)23-9-4-11-27-14-16-5-3-12-28-16/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 410.95 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111408657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).