4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide

C19H25N3O3 — CID 9283326

IUPAC4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
SMILESC[C@H](Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N3O3/c1-11(19-8-12-4-13(9-19)6-14(5-12)10-19)21-16-3-2-15(18(20)23)7-17(16)22(24)25/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H2,20,23)/t11-,12?,13?,14?,19?/m0/s1
InChIKeyYSWCIYYMECZZEA-NZWMYCLXSA-N
MW343.43 g/mol
LogP3.71
Rot. Bonds5

About 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide

4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide (PubChem CID 9283326) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
PubChem CID9283326
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
SMILESC[C@H](Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25N3O3/c1-11(19-8-12-4-13(9-19)6-14(5-12)10-19)21-16-3-2-15(18(20)23)7-17(16)22(24)25/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H2,20,23)/t11-,12?,13?,14?,19?/m0/s1
InChIKeyYSWCIYYMECZZEA-NZWMYCLXSA-N
XLogP3.71
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.71
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-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101
N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9283324
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 3737936
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
CID 24508455
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
CID 103111493

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide (CID 9283326) is 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide is C[C@H](Nc1ccc(C(N)=O)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide?
The InChIKey is YSWCIYYMECZZEA-NZWMYCLXSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-11(19-8-12-4-13(9-19)6-14(5-12)10-19)21-16-3-2-15(18(20)23)7-17(16)22(24)25/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H2,20,23)/t11-,12?,13?,14?,19?/m0/s1.
What are the key properties of 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide?
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide has a molecular weight of 343.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 9283326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).