N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

C22H30N4O4 — CID 9308931

IUPACN-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H30N4O4/c27-20(24-8-7-23-18-1-3-19(4-2-18)26(29)30)5-6-25-21(28)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,23H,5-14H2,(H,24,27)(H,25,28)
InChIKeyQIYDJNBMHXMSKU-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.85
Rot. Bonds9

About N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 9308931) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID9308931
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H30N4O4/c27-20(24-8-7-23-18-1-3-19(4-2-18)26(29)30)5-6-25-21(28)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,23H,5-14H2,(H,24,27)(H,25,28)
InChIKeyQIYDJNBMHXMSKU-UHFFFAOYSA-N
XLogP2.85
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017889
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313
N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9404952
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
2-naphthalen-2-yl-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308928
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
N-[2-(3-phenoxypropanoylamino)ethyl]adamantane-1-carboxamide
CID 108542343
N-[3-(tert-butylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 51175569
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (CID 9308931) is N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is QIYDJNBMHXMSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-20(24-8-7-23-18-1-3-19(4-2-18)26(29)30)5-6-25-21(28)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,23H,5-14H2,(H,24,27)(H,25,28).
What are the key properties of N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 9308931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).