N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C19H32IN5O3 — CID 111378659

IUPACN-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H31N5O3.HI/c1-6-7-12-20-18(23(5)14-17(25)22-19(2,3)4)21-13-15-8-10-16(11-9-15)24(26)27;/h8-11H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,25);1H
InChIKeyPTLWRNXWVUIYLJ-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.31
Rot. Bonds8

About N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111378659) has the molecular formula C19H32IN5O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111378659
Molecular FormulaC19H32IN5O3
Molecular Weight505.40 g/mol
Exact Mass505.15
IUPAC NameN-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H31N5O3.HI/c1-6-7-12-20-18(23(5)14-17(25)22-19(2,3)4)21-13-15-8-10-16(11-9-15)24(26)27;/h8-11H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,25);1H
InChIKeyPTLWRNXWVUIYLJ-UHFFFAOYSA-N
XLogP3.31
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 110021278
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
N-tert-butyl-2-[[N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111378740
3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319703
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)acetamide
CID 35361318

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111378659) is N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is PTLWRNXWVUIYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3.HI/c1-6-7-12-20-18(23(5)14-17(25)22-19(2,3)4)21-13-15-8-10-16(11-9-15)24(26)27;/h8-11H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,25);1H.
What are the key properties of N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111378659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).