N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide

C25H33N3O2 — CID 86890756

IUPACN-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1ccc(N(CCC#N)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C25H33N3O2/c1-17-4-5-22(10-18(17)2)28(9-3-7-26)23(29)6-8-27-24(30)25-14-19-11-20(15-25)13-21(12-19)16-25/h4-5,10,19-21H,3,6,8-9,11-16H2,1-2H3,(H,27,30)
InChIKeyDMPDKRLBNDHHPN-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.27
Rot. Bonds7

About N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 86890756) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID86890756
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1ccc(N(CCC#N)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C25H33N3O2/c1-17-4-5-22(10-18(17)2)28(9-3-7-26)23(29)6-8-27-24(30)25-14-19-11-20(15-25)13-21(12-19)16-25/h4-5,10,19-21H,3,6,8-9,11-16H2,1-2H3,(H,27,30)
InChIKeyDMPDKRLBNDHHPN-UHFFFAOYSA-N
XLogP4.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide (CID 86890756) is N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide is Cc1ccc(N(CCC#N)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is DMPDKRLBNDHHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17-4-5-22(10-18(17)2)28(9-3-7-26)23(29)6-8-27-24(30)25-14-19-11-20(15-25)13-21(12-19)16-25/h4-5,10,19-21H,3,6,8-9,11-16H2,1-2H3,(H,27,30).
What are the key properties of N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 86890756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).