N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride

C22H32ClN3O2 — CID 119501131

IUPACN-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIInChI=1S/C22H31N3O2.ClH/c1-23-6-7-24-20(26)19-4-2-15(3-5-19)14-25-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22;/h2-5,16-18,23H,6-14H2,1H3,(H,24,26)(H,25,27);1H
InChIKeyDAPDGIZXNIYCKG-UHFFFAOYSA-N
MW405.97 g/mol
LogP2.89
Rot. Bonds7

About N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride

N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride (PubChem CID 119501131) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride
PubChem CID119501131
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC NameN-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIInChI=1S/C22H31N3O2.ClH/c1-23-6-7-24-20(26)19-4-2-15(3-5-19)14-25-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22;/h2-5,16-18,23H,6-14H2,1H3,(H,24,26)(H,25,27);1H
InChIKeyDAPDGIZXNIYCKG-UHFFFAOYSA-N
XLogP2.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 47729435
N-[[4-(piperidin-4-ylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 119387048
N-[[4-(2-phenylpropylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 46612410
N-[[4-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46586709
N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
CID 18107557
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532
N-[[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 37018670
4-ethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119499870
N-[[4-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 37424907
N-[[4-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 32627059
N-[[4-[(1-ethylbenzimidazol-2-yl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 55408744
N-[[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 78813329

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride?
The IUPAC name of N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride (CID 119501131) is N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride is CNCCNC(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl.
What is the InChIKey of N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride?
The InChIKey is DAPDGIZXNIYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.ClH/c1-23-6-7-24-20(26)19-4-2-15(3-5-19)14-25-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22;/h2-5,16-18,23H,6-14H2,1H3,(H,24,26)(H,25,27);1H.
What are the key properties of N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride?
N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119501131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).