N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide

C21H29N3O3 — CID 42033141

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
SMILESC[C@H](NC(=O)CCNc1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3/c1-14(21-11-15-8-16(12-21)10-17(9-15)13-21)23-20(25)6-7-22-18-4-2-3-5-19(18)24(26)27/h2-5,14-17,22H,6-13H2,1H3,(H,23,25)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyLKYSDZDUTLEDQZ-HILYYZTDSA-N
MW371.48 g/mol
LogP4.12
Rot. Bonds7

About N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide

N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide (PubChem CID 42033141) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
PubChem CID42033141
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
SMILESC[C@H](NC(=O)CCNc1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3/c1-14(21-11-15-8-16(12-21)10-17(9-15)13-21)23-20(25)6-7-22-18-4-2-3-5-19(18)24(26)27/h2-5,14-17,22H,6-13H2,1H3,(H,23,25)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyLKYSDZDUTLEDQZ-HILYYZTDSA-N
XLogP4.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.12
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-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
N-(1-amino-4-methylpentan-2-yl)-3-(2-nitroanilino)propanamide
CID 119586024
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
CID 119213261
N-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]-4-tert-butylbenzamide
CID 7929308
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide (CID 42033141) is N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide is C[C@H](NC(=O)CCNc1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide?
The InChIKey is LKYSDZDUTLEDQZ-HILYYZTDSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(21-11-15-8-16(12-21)10-17(9-15)13-21)23-20(25)6-7-22-18-4-2-3-5-19(18)24(26)27/h2-5,14-17,22H,6-13H2,1H3,(H,23,25)/t14-,15?,16?,17?,21?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide has a molecular weight of 371.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 42033141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).