tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate

C23H35ClN4O4 — CID 90851000

IUPACtert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate
SMILESCN1CCCN(c2ccc(NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)cc2Cl)CC1
InChIInChI=1S/C23H35ClN4O4/c1-22(2,3)32-21(30)26-23(8-14-31-15-9-23)20(29)25-17-6-7-19(18(24)16-17)28-11-5-10-27(4)12-13-28/h6-7,16H,5,8-15H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIZSDHNSYLXUOKV-UHFFFAOYSA-N
MW467.01 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 90851000) has the molecular formula C23H35ClN4O4 and a molecular weight of 467.01 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate
PubChem CID90851000
Molecular FormulaC23H35ClN4O4
Molecular Weight467.01 g/mol
Exact Mass466.23
IUPAC Nametert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate
SMILESCN1CCCN(c2ccc(NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)cc2Cl)CC1
InChIInChI=1S/C23H35ClN4O4/c1-22(2,3)32-21(30)26-23(8-14-31-15-9-23)20(29)25-17-6-7-19(18(24)16-17)28-11-5-10-27(4)12-13-28/h6-7,16H,5,8-15H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIZSDHNSYLXUOKV-UHFFFAOYSA-N
XLogP3.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334956
N-(3-chloro-4-morpholin-4-ylphenyl)-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 3863811
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
CID 81146146
3,5-dichloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 3966060
methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
CID 163364914
tert-butyl N-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 66921345
tert-butyl N-[1-[[(5R)-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]cyclobutyl]carbamate
CID 146205331
tert-butyl 2-amino-1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 69054934
tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
CID 170945244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate (CID 90851000) is tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate is CN1CCCN(c2ccc(NC(=O)C3(NC(=O)OC(C)(C)C)CCOCC3)cc2Cl)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate?
The InChIKey is IZSDHNSYLXUOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN4O4/c1-22(2,3)32-21(30)26-23(8-14-31-15-9-23)20(29)25-17-6-7-19(18(24)16-17)28-11-5-10-27(4)12-13-28/h6-7,16H,5,8-15H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 467.01 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 90851000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).