1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea

C20H24N6O6 — CID 136817257

IUPAC1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N6O6/c27-19(23-15-5-9-17(10-6-15)25(29)30)21-13-3-1-2-4-14-22-20(28)24-16-7-11-18(12-8-16)26(31)32/h5-12H,1-4,13-14H2,(H2,21,23,27)(H2,22,24,28)
InChIKeyUDAAKIDZZSFQMN-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.01
Rot. Bonds11

About 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea

1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea (PubChem CID 136817257) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
PubChem CID136817257
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Name1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N6O6/c27-19(23-15-5-9-17(10-6-15)25(29)30)21-13-3-1-2-4-14-22-20(28)24-16-7-11-18(12-8-16)26(31)32/h5-12H,1-4,13-14H2,(H2,21,23,27)(H2,22,24,28)
InChIKeyUDAAKIDZZSFQMN-UHFFFAOYSA-N
XLogP4.01
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
CID 141077203
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
N-(3-formamidopropyl)-N'-(4-nitrophenyl)oxamide
CID 108513182
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea (CID 136817257) is 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea is O=C(NCCCCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea?
The InChIKey is UDAAKIDZZSFQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6/c27-19(23-15-5-9-17(10-6-15)25(29)30)21-13-3-1-2-4-14-22-20(28)24-16-7-11-18(12-8-16)26(31)32/h5-12H,1-4,13-14H2,(H2,21,23,27)(H2,22,24,28).
What are the key properties of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea?
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea has a molecular weight of 444.45 g/mol, XLogP of 4.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 136817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).