N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide

C19H32N4O2 — CID 111606305

IUPACN-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
SMILESC/N=C(/NCc1cccc(NC(=O)CC(C)C)c1)NCC(C)(C)OC
InChIInChI=1S/C19H32N4O2/c1-14(2)10-17(24)23-16-9-7-8-15(11-16)12-21-18(20-5)22-13-19(3,4)25-6/h7-9,11,14H,10,12-13H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeySVIHGKMPHSSKLT-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.76
Rot. Bonds8

About N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 111606305) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID111606305
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC NameN-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
SMILESC/N=C(/NCc1cccc(NC(=O)CC(C)C)c1)NCC(C)(C)OC
InChIInChI=1S/C19H32N4O2/c1-14(2)10-17(24)23-16-9-7-8-15(11-16)12-21-18(20-5)22-13-19(3,4)25-6/h7-9,11,14H,10,12-13H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeySVIHGKMPHSSKLT-UHFFFAOYSA-N
XLogP2.76
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.76
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-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111176712
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111868517
3-methyl-N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111244021
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110983281
N-[3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111410286
3-methyl-N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111898179
3-methyl-N-[3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111893061
N-[3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111339548
N-[3-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111361887

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide (CID 111606305) is N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide is C/N=C(/NCc1cccc(NC(=O)CC(C)C)c1)NCC(C)(C)OC.
What is the InChIKey of N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is SVIHGKMPHSSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14(2)10-17(24)23-16-9-7-8-15(11-16)12-21-18(20-5)22-13-19(3,4)25-6/h7-9,11,14H,10,12-13H2,1-6H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 348.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 111606305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).