5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide

C13H18N4O5 — CID 175868158

IUPAC5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide
SMILESNC(=O)NCCCC(CO)(C(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5/c14-11(19)13(8-18,5-2-6-16-12(15)20)9-3-1-4-10(7-9)17(21)22/h1,3-4,7,18H,2,5-6,8H2,(H2,14,19)(H3,15,16,20)
InChIKeyJYCGNTQBXWVJLX-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.24
Rot. Bonds8

About 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide

5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide (PubChem CID 175868158) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide
PubChem CID175868158
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide
SMILESNC(=O)NCCCC(CO)(C(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5/c14-11(19)13(8-18,5-2-6-16-12(15)20)9-3-1-4-10(7-9)17(21)22/h1,3-4,7,18H,2,5-6,8H2,(H2,14,19)(H3,15,16,20)
InChIKeyJYCGNTQBXWVJLX-UHFFFAOYSA-N
XLogP-0.24
TPSA161.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1,1-bis(3-nitrophenyl)butane-1,4-diol
CID 87319607
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
CID 111505370
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
CID 59286407
(3-nitrophenyl)-diphenylmethanol
CID 2936242
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl]urea
CID 18168702
1-nitro-3-(trichloromethyl)benzene
CID 2777269
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
N-(5-hydroxypentyl)-N'-(3-nitrophenyl)oxamide
CID 108513314

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide?
The IUPAC name of 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide (CID 175868158) is 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide.
What is the SMILES notation for 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide?
The canonical SMILES for 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide is NC(=O)NCCCC(CO)(C(N)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide?
The InChIKey is JYCGNTQBXWVJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c14-11(19)13(8-18,5-2-6-16-12(15)20)9-3-1-4-10(7-9)17(21)22/h1,3-4,7,18H,2,5-6,8H2,(H2,14,19)(H3,15,16,20).
What are the key properties of 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide?
5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide has a molecular weight of 310.31 g/mol, XLogP of -0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-(hydroxymethyl)-2-(3-nitrophenyl)pentanamide is sourced from PubChem (CID 175868158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).