1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea

C16H21N5O4 — CID 71943631

IUPAC1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea
SMILESN#CCCN(CCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N5O4/c17-5-2-6-20(8-7-19-9-11-25-12-10-19)16(22)18-14-3-1-4-15(13-14)21(23)24/h1,3-4,13H,2,6-12H2,(H,18,22)
InChIKeyDBWGZXMSKLVFMP-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.67
Rot. Bonds7

About 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea

1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea (PubChem CID 71943631) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea
PubChem CID71943631
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea
SMILESN#CCCN(CCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N5O4/c17-5-2-6-20(8-7-19-9-11-25-12-10-19)16(22)18-14-3-1-4-15(13-14)21(23)24/h1,3-4,13H,2,6-12H2,(H,18,22)
InChIKeyDBWGZXMSKLVFMP-UHFFFAOYSA-N
XLogP1.67
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 78799293
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853362
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
2-[2-cyanoethyl(2-morpholin-4-ylethyl)amino]-N-(3-methylphenyl)acetamide
CID 78821303
3,5-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520123
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
2,4-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520270
4-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
CID 60954321
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
5-chloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 134014764
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 78799295

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea (CID 71943631) is 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea is N#CCCN(CCN1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea?
The InChIKey is DBWGZXMSKLVFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c17-5-2-6-20(8-7-19-9-11-25-12-10-19)16(22)18-14-3-1-4-15(13-14)21(23)24/h1,3-4,13H,2,6-12H2,(H,18,22).
What are the key properties of 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea?
1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea has a molecular weight of 347.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 71943631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).