N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride

C16H25ClN4O3 — CID 120943789

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
SMILESCC(C)NC(=O)Nc1cccc(C(=O)NCC2CNCC2O)c1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-10(2)19-16(23)20-13-5-3-4-11(6-13)15(22)18-8-12-7-17-9-14(12)21;/h3-6,10,12,14,17,21H,7-9H2,1-2H3,(H,18,22)(H2,19,20,23);1H
InChIKeyVROVPVVYYHZMKZ-UHFFFAOYSA-N
MW356.85 g/mol
LogP0.95
Rot. Bonds5

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride (PubChem CID 120943789) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
PubChem CID120943789
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
SMILESCC(C)NC(=O)Nc1cccc(C(=O)NCC2CNCC2O)c1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-10(2)19-16(23)20-13-5-3-4-11(6-13)15(22)18-8-12-7-17-9-14(12)21;/h3-6,10,12,14,17,21H,7-9H2,1-2H3,(H,18,22)(H2,19,20,23);1H
InChIKeyVROVPVVYYHZMKZ-UHFFFAOYSA-N
XLogP0.95
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide;hydrochloride
CID 120948616
3-(cyclohexanecarbonylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120948547
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 95324326
N-(2-hydroxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 78869572
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methylpropoxy)benzamide
CID 120948701
3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 38024268
N-piperidin-4-yl-3-(propan-2-ylcarbamoylamino)benzamide
CID 119387911
N-piperidin-3-yl-3-(propan-2-ylcarbamoylamino)benzamide
CID 119426507
N-(3-methylpiperidin-4-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120557334
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(2-methoxyethoxy)benzamide;hydrochloride
CID 120946250
N-[4-(ethylcarbamoyl)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55814774
3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120945188

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride (CID 120943789) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride is CC(C)NC(=O)Nc1cccc(C(=O)NCC2CNCC2O)c1.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
The InChIKey is VROVPVVYYHZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-10(2)19-16(23)20-13-5-3-4-11(6-13)15(22)18-8-12-7-17-9-14(12)21;/h3-6,10,12,14,17,21H,7-9H2,1-2H3,(H,18,22)(H2,19,20,23);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride is sourced from PubChem (CID 120943789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).