2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

C18H29BrN4O — CID 111385018

IUPAC2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN4O/c1-17(2,3)23-15(24)11-21-16(20-6)22-12-18(4,5)13-7-9-14(19)10-8-13/h7-10H,11-12H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyPTWNHGGHRUXJJM-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.81
Rot. Bonds5

About 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111385018) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111385018
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN4O/c1-17(2,3)23-15(24)11-21-16(20-6)22-12-18(4,5)13-7-9-14(19)10-8-13/h7-10H,11-12H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyPTWNHGGHRUXJJM-UHFFFAOYSA-N
XLogP2.81
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.81
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-2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384357
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide
CID 111385210
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
4-[[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874577
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
N-tert-butyl-2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111607489
2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384410
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111385894
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111385018) is 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is PTWNHGGHRUXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-17(2,3)23-15(24)11-21-16(20-6)22-12-18(4,5)13-7-9-14(19)10-8-13/h7-10H,11-12H2,1-6H3,(H,23,24)(H2,20,21,22).
What are the key properties of 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 397.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111385018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).