4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate

C17H21N2O4- — CID 8022651

IUPAC4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate
SMILESO=C(CNC(=O)c1ccccc1)NCC1CCC(C(=O)[O-])CC1
InChIInChI=1S/C17H22N2O4/c20-15(11-19-16(21)13-4-2-1-3-5-13)18-10-12-6-8-14(9-7-12)17(22)23/h1-5,12,14H,6-11H2,(H,18,20)(H,19,21)(H,22,23)/p-1
InChIKeyDYHKITIPQUVSQG-UHFFFAOYSA-M
MW317.36 g/mol
LogP0.09
Rot. Bonds6

About 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate

4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 8022651) has the molecular formula C17H21N2O4- and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID8022651
Molecular FormulaC17H21N2O4-
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate
SMILESO=C(CNC(=O)c1ccccc1)NCC1CCC(C(=O)[O-])CC1
InChIInChI=1S/C17H22N2O4/c20-15(11-19-16(21)13-4-2-1-3-5-13)18-10-12-6-8-14(9-7-12)17(22)23/h1-5,12,14H,6-11H2,(H,18,20)(H,19,21)(H,22,23)/p-1
InChIKeyDYHKITIPQUVSQG-UHFFFAOYSA-M
XLogP0.09
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 25469630
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N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 24667103
N-[2-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-2-oxoethyl]benzamide
CID 110746088
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]benzamide
CID 134801187
N-[(4-chlorocyclohexyl)methyl]-2-phenylacetamide
CID 114147876
N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
N-[(4-chlorocyclohexyl)methyl]-2-(2-hydroxyphenyl)acetamide
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N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 38325655

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate (CID 8022651) is 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate is O=C(CNC(=O)c1ccccc1)NCC1CCC(C(=O)[O-])CC1.
What is the InChIKey of 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is DYHKITIPQUVSQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N2O4/c20-15(11-19-16(21)13-4-2-1-3-5-13)18-10-12-6-8-14(9-7-12)17(22)23/h1-5,12,14H,6-11H2,(H,18,20)(H,19,21)(H,22,23)/p-1.
What are the key properties of 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate?
4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-benzamidoacetyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 8022651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).