N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide

C19H31N5O4 — CID 110021278

IUPACN-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
SMILESCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H31N5O4/c1-19(2,3)22-17(25)14-23(4)18(20-11-6-12-28-5)21-13-15-7-9-16(10-8-15)24(26)27/h7-10H,6,11-14H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyBGDDXDNGONTBQI-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.92
Rot. Bonds9

About N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 110021278) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID110021278
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC NameN-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
SMILESCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H31N5O4/c1-19(2,3)22-17(25)14-23(4)18(20-11-6-12-28-5)21-13-15-7-9-16(10-8-15)24(26)27/h7-10H,6,11-14H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyBGDDXDNGONTBQI-UHFFFAOYSA-N
XLogP1.92
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378659
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541837
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541953
3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319703
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide (CID 110021278) is N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide is COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is BGDDXDNGONTBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-19(2,3)22-17(25)14-23(4)18(20-11-6-12-28-5)21-13-15-7-9-16(10-8-15)24(26)27/h7-10H,6,11-14H2,1-5H3,(H,20,21)(H,22,25).
What are the key properties of N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 393.49 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 110021278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).