tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H26N4O7 — CID 136945281

IUPACtert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O7/c1-17(2,3)28-15(23)20-14(21-16(24)29-18(4,5)6)19-11-8-12(22(25)26)10-13(9-11)27-7/h8-10H,1-7H3,(H2,19,20,21,23,24)
InChIKeyCVOPYMZRIVYFBM-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 136945281) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID136945281
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Nametert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O7/c1-17(2,3)28-15(23)20-14(21-16(24)29-18(4,5)6)19-11-8-12(22(25)26)10-13(9-11)27-7/h8-10H,1-7H3,(H2,19,20,21,23,24)
InChIKeyCVOPYMZRIVYFBM-UHFFFAOYSA-N
XLogP3.64
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate
CID 137215061
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate
CID 135467878
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135455010
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 136945281) is tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is COc1cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is CVOPYMZRIVYFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7/c1-17(2,3)28-15(23)20-14(21-16(24)29-18(4,5)6)19-11-8-12(22(25)26)10-13(9-11)27-7/h8-10H,1-7H3,(H2,19,20,21,23,24).
What are the key properties of tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 410.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 136945281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).