4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride

C19H29Cl2N3O2 — CID 120940199

IUPAC4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride
SMILESCC(C)Cn1ccc2cc(NC(=O)C3(CN)CCOCC3)ccc21.Cl.Cl
InChIInChI=1S/C19H27N3O2.2ClH/c1-14(2)12-22-8-5-15-11-16(3-4-17(15)22)21-18(23)19(13-20)6-9-24-10-7-19;;/h3-5,8,11,14H,6-7,9-10,12-13,20H2,1-2H3,(H,21,23);2*1H
InChIKeyBSBATCGUPUHDNX-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.83
Rot. Bonds5

About 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120940199) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride
PubChem CID120940199
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride
SMILESCC(C)Cn1ccc2cc(NC(=O)C3(CN)CCOCC3)ccc21.Cl.Cl
InChIInChI=1S/C19H27N3O2.2ClH/c1-14(2)12-22-8-5-15-11-16(3-4-17(15)22)21-18(23)19(13-20)6-9-24-10-7-19;;/h3-5,8,11,14H,6-7,9-10,12-13,20H2,1-2H3,(H,21,23);2*1H
InChIKeyBSBATCGUPUHDNX-UHFFFAOYSA-N
XLogP3.83
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methylpropyl)indol-5-yl]pyrrolidine-1-carboxamide
CID 52865791
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
N-(3-acetamido-4-fluorophenyl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120921189
(3S)-4-acetyl-N-[1-(2-methylpropyl)indol-5-yl]morpholine-3-carboxamide
CID 97329393
N-[1-(2-methylpropyl)indol-5-yl]thiomorpholine-4-carboxamide
CID 52865783
4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120917251
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
CID 120922553
N-(2-hydroxypropyl)-N'-[1-(2-methylpropyl)indol-5-yl]oxamide
CID 111435467
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590
2-hydroxy-N-[1-(2-methylpropyl)indol-5-yl]cyclopentane-1-carboxamide
CID 110014325
4-(hydroxymethyl)-N-[1-(2-methylpropyl)indol-5-yl]piperidine-1-carboxamide
CID 110936365

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride (CID 120940199) is 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride is CC(C)Cn1ccc2cc(NC(=O)C3(CN)CCOCC3)ccc21.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is BSBATCGUPUHDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.2ClH/c1-14(2)12-22-8-5-15-11-16(3-4-17(15)22)21-18(23)19(13-20)6-9-24-10-7-19;;/h3-5,8,11,14H,6-7,9-10,12-13,20H2,1-2H3,(H,21,23);2*1H.
What are the key properties of 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 402.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(2-methylpropyl)indol-5-yl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120940199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).