N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide

C19H32N4O — CID 111212921

IUPACN-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
SMILESCCCCCCC(C)N/C(=N\C)NCc1cccc(NC(C)=O)c1
InChIInChI=1S/C19H32N4O/c1-5-6-7-8-10-15(2)22-19(20-4)21-14-17-11-9-12-18(13-17)23-16(3)24/h9,11-13,15H,5-8,10,14H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyUEYGQWDYCBCCBV-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.67
Rot. Bonds9

About N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide

N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide (PubChem CID 111212921) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
PubChem CID111212921
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC NameN-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
SMILESCCCCCCC(C)N/C(=N\C)NCc1cccc(NC(C)=O)c1
InChIInChI=1S/C19H32N4O/c1-5-6-7-8-10-15(2)22-19(20-4)21-14-17-11-9-12-18(13-17)23-16(3)24/h9,11-13,15H,5-8,10,14H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyUEYGQWDYCBCCBV-UHFFFAOYSA-N
XLogP3.67
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111124880
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111127738
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111000192
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide (CID 111212921) is N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide is CCCCCCC(C)N/C(=N\C)NCc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide?
The InChIKey is UEYGQWDYCBCCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-5-6-7-8-10-15(2)22-19(20-4)21-14-17-11-9-12-18(13-17)23-16(3)24/h9,11-13,15H,5-8,10,14H2,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide?
N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide has a molecular weight of 332.49 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111212921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).