N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide

C22H37N5O — CID 111384727

IUPACN-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(CN2CCC(C)CC2)c1
InChIInChI=1S/C22H37N5O/c1-17-9-11-27(12-10-17)16-19-8-6-7-18(13-19)14-24-21(23-5)25-15-20(28)26-22(2,3)4/h6-8,13,17H,9-12,14-16H2,1-5H3,(H,26,28)(H2,23,24,25)
InChIKeyAJSWZYIHSYYLME-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.50
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111384727) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111384727
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(CN2CCC(C)CC2)c1
InChIInChI=1S/C22H37N5O/c1-17-9-11-27(12-10-17)16-19-8-6-7-18(13-19)14-24-21(23-5)25-15-20(28)26-22(2,3)4/h6-8,13,17H,9-12,14-16H2,1-5H3,(H,26,28)(H2,23,24,25)
InChIKeyAJSWZYIHSYYLME-UHFFFAOYSA-N
XLogP2.50
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.50
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'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111385348
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226859
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226858
N-tert-butyl-2-[[N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384504
1-tert-butyl-2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967388
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111962011
N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111776168
1-(3-methoxypropyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110974215
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111592654
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626355
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382693
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111384727) is N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(CN2CCC(C)CC2)c1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is AJSWZYIHSYYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-17-9-11-27(12-10-17)16-19-8-6-7-18(13-19)14-24-21(23-5)25-15-20(28)26-22(2,3)4/h6-8,13,17H,9-12,14-16H2,1-5H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 387.57 g/mol, XLogP of 2.50, 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'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).