1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea

C13H18N4O3 — CID 43596866

IUPAC1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCCCNC1CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O3/c18-13(15-9-1-8-14-10-2-3-10)16-11-4-6-12(7-5-11)17(19)20/h4-7,10,14H,1-3,8-9H2,(H2,15,16,18)
InChIKeyYVDBCOZUDPZBKR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.86
Rot. Bonds7

About 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea

1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea (PubChem CID 43596866) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
PubChem CID43596866
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCCCNC1CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N4O3/c18-13(15-9-1-8-14-10-2-3-10)16-11-4-6-12(7-5-11)17(19)20/h4-7,10,14H,1-3,8-9H2,(H2,15,16,18)
InChIKeyYVDBCOZUDPZBKR-UHFFFAOYSA-N
XLogP1.86
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
CID 141077203
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea (CID 43596866) is 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea is O=C(NCCCNC1CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea?
The InChIKey is YVDBCOZUDPZBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13(15-9-1-8-14-10-2-3-10)16-11-4-6-12(7-5-11)17(19)20/h4-7,10,14H,1-3,8-9H2,(H2,15,16,18).
What are the key properties of 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea?
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea has a molecular weight of 278.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 43596866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).