N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide

C18H17N5O5 — CID 87927906

IUPACN-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESN#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O5/c19-9-10-20-17(25)16(11-12-1-7-15(24)8-2-12)22-18(26)21-13-3-5-14(6-4-13)23(27)28/h1-8,16,24H,10-11H2,(H,20,25)(H2,21,22,26)
InChIKeyZLOGONKDBNJQFN-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.67
Rot. Bonds7

About N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide

N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide (PubChem CID 87927906) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
PubChem CID87927906
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC NameN-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESN#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O5/c19-9-10-20-17(25)16(11-12-1-7-15(24)8-2-12)22-18(26)21-13-3-5-14(6-4-13)23(27)28/h1-8,16,24H,10-11H2,(H,20,25)(H2,21,22,26)
InChIKeyZLOGONKDBNJQFN-UHFFFAOYSA-N
XLogP1.67
TPSA157.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87926948
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 71403958
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
CID 10473281
N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 87848916
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 154805254
4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 13192765
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The IUPAC name of N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide (CID 87927906) is N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide is N#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The InChIKey is ZLOGONKDBNJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c19-9-10-20-17(25)16(11-12-1-7-15(24)8-2-12)22-18(26)21-13-3-5-14(6-4-13)23(27)28/h1-8,16,24H,10-11H2,(H,20,25)(H2,21,22,26).
What are the key properties of N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide has a molecular weight of 383.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide is sourced from PubChem (CID 87927906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).