N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

C21H34N4O2 — CID 111385198

IUPACN-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C21H34N4O2/c1-21(2,3)25-19(26)15-24-20(22-4)23-14-16-10-12-18(13-11-16)27-17-8-6-5-7-9-17/h10-13,17H,5-9,14-15H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyRNTMJGLQSHGGBF-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.98
Rot. Bonds6

About N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111385198) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111385198
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C21H34N4O2/c1-21(2,3)25-19(26)15-24-20(22-4)23-14-16-10-12-18(13-11-16)27-17-8-6-5-7-9-17/h10-13,17H,5-9,14-15H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyRNTMJGLQSHGGBF-UHFFFAOYSA-N
XLogP2.98
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.98
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-tert-butyl-2-[[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385584
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137367
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111383520
1-[(4-cyclohexyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975325
N-tert-butyl-2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385285
1-[(4-cyclohexyloxyphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895904
N-tert-butyl-2-[[N'-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385780
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
N-tert-butyl-2-[[N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384504
N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111385198) is N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is RNTMJGLQSHGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-21(2,3)25-19(26)15-24-20(22-4)23-14-16-10-12-18(13-11-16)27-17-8-6-5-7-9-17/h10-13,17H,5-9,14-15H2,1-4H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 374.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).