4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride

C17H27ClN4O3 — CID 120934997

IUPAC4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCN(C)C(=O)Nc1cccc(CNC(=O)C2(CN)CCOCC2)c1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-21(2)16(23)20-14-5-3-4-13(10-14)11-19-15(22)17(12-18)6-8-24-9-7-17;/h3-5,10H,6-9,11-12,18H2,1-2H3,(H,19,22)(H,20,23);1H
InChIKeyLWIAEZUFNYVQLC-UHFFFAOYSA-N
MW370.88 g/mol
LogP1.57
Rot. Bonds5

About 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120934997) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
PubChem CID120934997
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCN(C)C(=O)Nc1cccc(CNC(=O)C2(CN)CCOCC2)c1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-21(2)16(23)20-14-5-3-4-13(10-14)11-19-15(22)17(12-18)6-8-24-9-7-17;/h3-5,10H,6-9,11-12,18H2,1-2H3,(H,19,22)(H,20,23);1H
InChIKeyLWIAEZUFNYVQLC-UHFFFAOYSA-N
XLogP1.57
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
CID 120930371
4-(aminomethyl)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120923346
1-amino-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]cyclopentane-1-carboxamide
CID 119334714
4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120926728
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
1-(aminomethyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 115453168
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride (CID 120934997) is 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride is CN(C)C(=O)Nc1cccc(CNC(=O)C2(CN)CCOCC2)c1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is LWIAEZUFNYVQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c1-21(2)16(23)20-14-5-3-4-13(10-14)11-19-15(22)17(12-18)6-8-24-9-7-17;/h3-5,10H,6-9,11-12,18H2,1-2H3,(H,19,22)(H,20,23);1H.
What are the key properties of 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120934997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).