N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

C24H31N5O5 — CID 91318603

IUPACN-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESCOc1ccc(C2(CNC(=O)C(C)(C)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIInChI=1S/C24H31N5O5/c1-23(2,28-22(31)27-17-7-9-18(10-8-17)29(32)33)21(30)26-16-24(13-5-4-6-14-24)20-12-11-19(34-3)15-25-20/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,30)(H2,27,28,31)
InChIKeyLMBLHEYOCWDFDM-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.92
Rot. Bonds8

About N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide (PubChem CID 91318603) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
PubChem CID91318603
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC NameN-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESCOc1ccc(C2(CNC(=O)C(C)(C)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIInChI=1S/C24H31N5O5/c1-23(2,28-22(31)27-17-7-9-18(10-8-17)29(32)33)21(30)26-16-24(13-5-4-6-14-24)20-12-11-19(34-3)15-25-20/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,30)(H2,27,28,31)
InChIKeyLMBLHEYOCWDFDM-UHFFFAOYSA-N
XLogP3.92
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
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

2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769
N-(4-methoxyphenyl)-1-[4-[[2-(4-nitrophenyl)acetyl]amino]phenyl]cyclopentane-1-carboxamide
CID 2958215
1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
CID 135222670
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
1-(4-methoxyphenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171358011
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-[[(4-methoxyphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433087

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The IUPAC name of N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide (CID 91318603) is N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The canonical SMILES for N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide is COc1ccc(C2(CNC(=O)C(C)(C)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1.
What is the InChIKey of N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The InChIKey is LMBLHEYOCWDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-23(2,28-22(31)27-17-7-9-18(10-8-17)29(32)33)21(30)26-16-24(13-5-4-6-14-24)20-12-11-19(34-3)15-25-20/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,30)(H2,27,28,31).
What are the key properties of N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide?
N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide has a molecular weight of 469.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide is sourced from PubChem (CID 91318603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).