N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide

C20H27BN2O4 — CID 174065660

IUPACN-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cc(NC(=O)C3CC3)cc(NC(=O)C3CC3)c2)OC1(C)C
InChIInChI=1S/C20H27BN2O4/c1-19(2)20(3,4)27-21(26-19)14-9-15(22-17(24)12-5-6-12)11-16(10-14)23-18(25)13-7-8-13/h9-13H,5-8H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyAWIYZJJJLUVCCT-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.68
Rot. Bonds5

About N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide

N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide (PubChem CID 174065660) has the molecular formula C20H27BN2O4 and a molecular weight of 370.26 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
PubChem CID174065660
Molecular FormulaC20H27BN2O4
Molecular Weight370.26 g/mol
Exact Mass370.21
IUPAC NameN-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cc(NC(=O)C3CC3)cc(NC(=O)C3CC3)c2)OC1(C)C
InChIInChI=1S/C20H27BN2O4/c1-19(2)20(3,4)27-21(26-19)14-9-15(22-17(24)12-5-6-12)11-16(10-14)23-18(25)13-7-8-13/h9-13H,5-8H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyAWIYZJJJLUVCCT-UHFFFAOYSA-N
XLogP2.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 164652384
N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 90210897
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161070755
N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923263
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
N-[3,5-bis[(4-propylcyclohexanecarbonyl)amino]phenyl]-4-propylcyclohexane-1-carboxamide;methane
CID 159362022
N-[3-acetamido-5-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]-4-tert-butylcyclohexane-1-carboxamide
CID 130404848
N-(3-fluoro-5-methylphenyl)cyclopropanecarboxamide
CID 79047928
N-[3-(propan-2-ylamino)phenyl]cyclopropanecarboxamide
CID 28620650
N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide
CID 174099526
tert-butyl 3-(cyclopropanecarbonylamino)-5-hydroxyindole-1-carboxylate;tert-butyl 3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 175853844

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide (CID 174065660) is N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide is CC1(C)OB(c2cc(NC(=O)C3CC3)cc(NC(=O)C3CC3)c2)OC1(C)C.
What is the InChIKey of N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?
The InChIKey is AWIYZJJJLUVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O4/c1-19(2)20(3,4)27-21(26-19)14-9-15(22-17(24)12-5-6-12)11-16(10-14)23-18(25)13-7-8-13/h9-13H,5-8H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?
N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide has a molecular weight of 370.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 174065660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).