N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C19H29N5O — CID 111776168

IUPACN-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C19H29N5O/c1-19(2,3)23-17(25)14-22-18(20-4)21-13-15-8-7-9-16(12-15)24-10-5-6-11-24/h5-9,12H,10-11,13-14H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeySKUQHMPTPOBZBG-UHFFFAOYSA-N
MW343.48 g/mol
LogP1.64
Rot. Bonds5

About N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111776168) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111776168
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC NameN-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C19H29N5O/c1-19(2,3)23-17(25)14-22-18(20-4)21-13-15-8-7-9-16(12-15)24-10-5-6-11-24/h5-9,12H,10-11,13-14H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeySKUQHMPTPOBZBG-UHFFFAOYSA-N
XLogP1.64
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111773670
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
N-tert-butyl-2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383170
N-tert-butyl-2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385398
N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111384727
N-tert-butyl-2-[[N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111385348
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383745
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775680
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382733

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111776168) is N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(N2CC=CC2)c1.
What is the InChIKey of N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is SKUQHMPTPOBZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-19(2,3)23-17(25)14-22-18(20-4)21-13-15-8-7-9-16(12-15)24-10-5-6-11-24/h5-9,12H,10-11,13-14H2,1-4H3,(H,23,25)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 343.48 g/mol, XLogP of 1.64, 5 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-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111776168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).