4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride

C16H23BrClN3O3 — CID 120926410

IUPAC4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCCC(=O)Nc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C16H22BrN3O3.ClH/c17-12-1-3-13(4-2-12)20-14(21)5-8-19-15(22)16(11-18)6-9-23-10-7-16;/h1-4H,5-11,18H2,(H,19,22)(H,20,21);1H
InChIKeyHZONVFCPMWYAGQ-UHFFFAOYSA-N
MW420.74 g/mol
LogP2.07
Rot. Bonds6

About 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120926410) has the molecular formula C16H23BrClN3O3 and a molecular weight of 420.74 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride
PubChem CID120926410
Molecular FormulaC16H23BrClN3O3
Molecular Weight420.74 g/mol
Exact Mass419.06
IUPAC Name4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCCC(=O)Nc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C16H22BrN3O3.ClH/c17-12-1-3-13(4-2-12)20-14(21)5-8-19-15(22)16(11-18)6-9-23-10-7-16;/h1-4H,5-11,18H2,(H,19,22)(H,20,21);1H
InChIKeyHZONVFCPMWYAGQ-UHFFFAOYSA-N
XLogP2.07
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide
CID 120926411
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
1-(aminomethyl)-N-(4-bromophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670345
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
CID 120788882
4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120920693
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119739124
N-[3-(4-bromoanilino)-3-oxopropyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119739146
4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120925200

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride (CID 120926410) is 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)NCCC(=O)Nc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is HZONVFCPMWYAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3.ClH/c17-12-1-3-13(4-2-12)20-14(21)5-8-19-15(22)16(11-18)6-9-23-10-7-16;/h1-4H,5-11,18H2,(H,19,22)(H,20,21);1H.
What are the key properties of 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 420.74 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(4-bromoanilino)-3-oxopropyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120926410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).