tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate

C21H37N5O4 — CID 68799850

IUPACtert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37N5O4/c1-15(2)13-25(14-16(3)4)18-10-9-17(26(28)29)19(24-18)22-11-8-12-23-20(27)30-21(5,6)7/h9-10,15-16H,8,11-14H2,1-7H3,(H,22,24)(H,23,27)
InChIKeyBDFCJBYFIRAHIG-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.43
Rot. Bonds11

About tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate

tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate (PubChem CID 68799850) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate
PubChem CID68799850
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC Nametert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37N5O4/c1-15(2)13-25(14-16(3)4)18-10-9-17(26(28)29)19(24-18)22-11-8-12-23-20(27)30-21(5,6)7/h9-10,15-16H,8,11-14H2,1-7H3,(H,22,24)(H,23,27)
InChIKeyBDFCJBYFIRAHIG-UHFFFAOYSA-N
XLogP4.43
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
CID 68789966
6-methoxy-N-(4-methylpentyl)-3-nitropyridin-2-amine
CID 113286768
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
CID 159405192
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
6-N-methyl-2-N-(7-methyloctyl)-3-nitropyridine-2,6-diamine
CID 107818912
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
CID 170945592
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate (CID 68799850) is tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate is CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate?
The InChIKey is BDFCJBYFIRAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-15(2)13-25(14-16(3)4)18-10-9-17(26(28)29)19(24-18)22-11-8-12-23-20(27)30-21(5,6)7/h9-10,15-16H,8,11-14H2,1-7H3,(H,22,24)(H,23,27).
What are the key properties of tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate?
tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate is sourced from PubChem (CID 68799850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).