1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium

C21H30N3O4+ — CID 8512236

IUPAC1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH2+]CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O4/c1-13(20(25)23-18-4-3-17(24(26)27)8-19(18)28-2)22-12-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,13-16,22H,5-7,9-12H2,1-2H3,(H,23,25)/p+1/t13-,14?,15?,16?,21?/m1/s1
InChIKeyMJPFHKFMXIMKJG-BUBBNXEVSA-O
MW388.49 g/mol
LogP2.71
Rot. Bonds7

About 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium

1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8512236) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID8512236
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Name1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH2+]CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O4/c1-13(20(25)23-18-4-3-17(24(26)27)8-19(18)28-2)22-12-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,13-16,22H,5-7,9-12H2,1-2H3,(H,23,25)/p+1/t13-,14?,15?,16?,21?/m1/s1
InChIKeyMJPFHKFMXIMKJG-BUBBNXEVSA-O
XLogP2.71
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108509013
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide
CID 19347758
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8992376
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
N'-butan-2-yl-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108505403
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium (CID 8512236) is 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH2+]CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is MJPFHKFMXIMKJG-BUBBNXEVSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-13(20(25)23-18-4-3-17(24(26)27)8-19(18)28-2)22-12-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,13-16,22H,5-7,9-12H2,1-2H3,(H,23,25)/p+1/t13-,14?,15?,16?,21?/m1/s1.
What are the key properties of 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium?
1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 388.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8512236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).