N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide

C28H30N4O2 — CID 174063916

IUPACN-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide
SMILESCc1ccc(NC(=N[N+](=O)[O-])N2CCCC(C3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C28H30N4O2/c1-20-12-16-24(17-13-20)29-28(30-32(33)34)31-18-6-9-23(19-31)27-25-10-4-2-7-21(25)14-15-22-8-3-5-11-26(22)27/h2-5,7-8,10-13,16-17,23,27H,6,9,14-15,18-19H2,1H3,(H,29,30)
InChIKeyZKDDYMGBMIOOSS-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.60
Rot. Bonds3

About N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide

N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide (PubChem CID 174063916) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide
PubChem CID174063916
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide
SMILESCc1ccc(NC(=N[N+](=O)[O-])N2CCCC(C3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C28H30N4O2/c1-20-12-16-24(17-13-20)29-28(30-32(33)34)31-18-6-9-23(19-31)27-25-10-4-2-7-21(25)14-15-22-8-3-5-11-26(22)27/h2-5,7-8,10-13,16-17,23,27H,6,9,14-15,18-19H2,1H3,(H,29,30)
InChIKeyZKDDYMGBMIOOSS-UHFFFAOYSA-N
XLogP5.60
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
CID 168728597
1-N',2-N'-bis(2,3-dihydro-1H-inden-1-yl)-1-N,2-N-bis(4-methylphenyl)ethanediimidamide
CID 3619037
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
(2S)-2-(2-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855883
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166183005
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(2S)-N-(4-methylphenyl)-2-phenyl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 2560664
(2R)-N-(4-methylphenyl)-2-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 2560661
(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 100867602
N-(4-methylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 42959912
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5092136
N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide?
The IUPAC name of N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide (CID 174063916) is N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide?
The canonical SMILES for N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide is Cc1ccc(NC(=N[N+](=O)[O-])N2CCCC(C3c4ccccc4CCc4ccccc43)C2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide?
The InChIKey is ZKDDYMGBMIOOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20-12-16-24(17-13-20)29-28(30-32(33)34)31-18-6-9-23(19-31)27-25-10-4-2-7-21(25)14-15-22-8-3-5-11-26(22)27/h2-5,7-8,10-13,16-17,23,27H,6,9,14-15,18-19H2,1H3,(H,29,30).
What are the key properties of N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide?
N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide has a molecular weight of 454.57 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide is sourced from PubChem (CID 174063916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).