N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide

C27H29N3O2 — CID 118304504

IUPACN-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide
SMILESCN1CCOc2cc(CNC3CC3c3ccc(C(=O)NCc4ccccc4)cc3)ccc21
InChIInChI=1S/C27H29N3O2/c1-30-13-14-32-26-15-20(7-12-25(26)30)18-28-24-16-23(24)21-8-10-22(11-9-21)27(31)29-17-19-5-3-2-4-6-19/h2-12,15,23-24,28H,13-14,16-18H2,1H3,(H,29,31)
InChIKeyUMFOJFZRIITREU-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.09
Rot. Bonds7

About N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide

N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide (PubChem CID 118304504) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide
PubChem CID118304504
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide
SMILESCN1CCOc2cc(CNC3CC3c3ccc(C(=O)NCc4ccccc4)cc3)ccc21
InChIInChI=1S/C27H29N3O2/c1-30-13-14-32-26-15-20(7-12-25(26)30)18-28-24-16-23(24)21-8-10-22(11-9-21)27(31)29-17-19-5-3-2-4-6-19/h2-12,15,23-24,28H,13-14,16-18H2,1H3,(H,29,31)
InChIKeyUMFOJFZRIITREU-UHFFFAOYSA-N
XLogP4.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

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CID 118304730
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CID 118305002
N-benzyl-4-[2-[(2-chloro-5-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 118305141
N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118304923
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CID 718621
N-benzyl-4-[(1S,2R)-2-pyrrolidin-1-ylcyclopropyl]benzamide
CID 118304057
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
N-[(1-ethylpiperidin-3-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 56707406
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
4-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412576
3-[[[(1R,2S,3S)-2-methyl-3-phenylcyclobutyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 124856755

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide?
The IUPAC name of N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide (CID 118304504) is N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide.
What is the SMILES notation for N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide?
The canonical SMILES for N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide is CN1CCOc2cc(CNC3CC3c3ccc(C(=O)NCc4ccccc4)cc3)ccc21.
What is the InChIKey of N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide?
The InChIKey is UMFOJFZRIITREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-30-13-14-32-26-15-20(7-12-25(26)30)18-28-24-16-23(24)21-8-10-22(11-9-21)27(31)29-17-19-5-3-2-4-6-19/h2-12,15,23-24,28H,13-14,16-18H2,1H3,(H,29,31).
What are the key properties of N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide?
N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylamino]cyclopropyl]benzamide is sourced from PubChem (CID 118304504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).