(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea

C14H21N5O3 — CID 20543396

IUPAC(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea
SMILESCc1cc([N+](=O)[O-])ccc1N(C)/C(N)=N\C(=O)NC(C)(C)C
InChIInChI=1S/C14H21N5O3/c1-9-8-10(19(21)22)6-7-11(9)18(5)12(15)16-13(20)17-14(2,3)4/h6-8H,1-5H3,(H3,15,16,17,20)
InChIKeySBEKWNBEHYHGLJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.16
Rot. Bonds2

About (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea

(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea (PubChem CID 20543396) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea.

Molecular Properties

Compound Name(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea
PubChem CID20543396
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea
SMILESCc1cc([N+](=O)[O-])ccc1N(C)/C(N)=N\C(=O)NC(C)(C)C
InChIInChI=1S/C14H21N5O3/c1-9-8-10(19(21)22)6-7-11(9)18(5)12(15)16-13(20)17-14(2,3)4/h6-8H,1-5H3,(H3,15,16,17,20)
InChIKeySBEKWNBEHYHGLJ-UHFFFAOYSA-N
XLogP2.16
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
1-(2-hydroxy-4-nitrophenyl)-1,3-dimethylurea
CID 19818309
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N-(2-methyl-4-nitrophenyl)-N-propylacetamide
CID 142884407
4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide
CID 5311133
1-tert-butyl-2-[(2-chloro-5-nitrophenyl)methyl]guanidine
CID 119161116
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea?
The IUPAC name of (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea (CID 20543396) is (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea.
What is the SMILES notation for (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea?
The canonical SMILES for (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea is Cc1cc([N+](=O)[O-])ccc1N(C)/C(N)=N\C(=O)NC(C)(C)C.
What is the InChIKey of (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea?
The InChIKey is SBEKWNBEHYHGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-9-8-10(19(21)22)6-7-11(9)18(5)12(15)16-13(20)17-14(2,3)4/h6-8H,1-5H3,(H3,15,16,17,20).
What are the key properties of (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea?
(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea has a molecular weight of 307.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea is sourced from PubChem (CID 20543396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).