N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide

C21H34N4O — CID 111257153

IUPACN-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)NC1CCC(C)CC1
InChIInChI=1S/C21H34N4O/c1-15-9-11-18(12-10-15)24-20(22-5)23-14-16-7-6-8-17(13-16)19(26)25-21(2,3)4/h6-8,13,15,18H,9-12,14H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyWIZBHXNXWWMXRG-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.46
Rot. Bonds4

About N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111257153) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111257153
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC NameN-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)NC1CCC(C)CC1
InChIInChI=1S/C21H34N4O/c1-15-9-11-18(12-10-15)24-20(22-5)23-14-16-7-6-8-17(13-16)19(26)25-21(2,3)4/h6-8,13,15,18H,9-12,14H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyWIZBHXNXWWMXRG-UHFFFAOYSA-N
XLogP3.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.46
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-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111920582
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
N-tert-butyl-3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111174855
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255685
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110990532
N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111394074
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111237950
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248862

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide (CID 111257153) is N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(=O)NC(C)(C)C)c1)NC1CCC(C)CC1.
What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is WIZBHXNXWWMXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-15-9-11-18(12-10-15)24-20(22-5)23-14-16-7-6-8-17(13-16)19(26)25-21(2,3)4/h6-8,13,15,18H,9-12,14H2,1-5H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 358.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111257153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).