N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C22H37N5O2 — CID 111384283

IUPACN-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H37N5O2/c1-22(2,3)26-20(28)15-25-21(23-4)24-14-17-10-12-27(13-11-17)16-18-6-8-19(29-5)9-7-18/h6-9,17H,10-16H2,1-5H3,(H,26,28)(H2,23,24,25)
InChIKeyQEQFDECMVWJLKR-UHFFFAOYSA-N
MW403.57 g/mol
LogP1.99
Rot. Bonds7

About N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111384283) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111384283
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC NameN-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H37N5O2/c1-22(2,3)26-20(28)15-25-21(23-4)24-14-17-10-12-27(13-11-17)16-18-6-8-19(29-5)9-7-18/h6-9,17H,10-16H2,1-5H3,(H,26,28)(H2,23,24,25)
InChIKeyQEQFDECMVWJLKR-UHFFFAOYSA-N
XLogP1.99
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111789602
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344965
ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111869260
N-tert-butyl-2-[[N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767737
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962715
N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385817
1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111945438
1-[(2-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217398

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111384283) is N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is QEQFDECMVWJLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-22(2,3)26-20(28)15-25-21(23-4)24-14-17-10-12-27(13-11-17)16-18-6-8-19(29-5)9-7-18/h6-9,17H,10-16H2,1-5H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 403.57 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).