tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate

C24H30ClN5O4 — CID 19377808

IUPACtert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(=O)N=C(N)N)ccc2Oc2ccccc2Cl)CC1
InChIInChI=1S/C24H30ClN5O4/c1-24(2,3)34-23(32)28-16-10-12-30(13-11-16)18-14-15(21(31)29-22(26)27)8-9-20(18)33-19-7-5-4-6-17(19)25/h4-9,14,16H,10-13H2,1-3H3,(H,28,32)(H4,26,27,29,31)
InChIKeyPHKXUFHDOITSDW-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate (PubChem CID 19377808) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate
PubChem CID19377808
Molecular FormulaC24H30ClN5O4
Molecular Weight487.99 g/mol
Exact Mass487.20
IUPAC Nametert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(=O)N=C(N)N)ccc2Oc2ccccc2Cl)CC1
InChIInChI=1S/C24H30ClN5O4/c1-24(2,3)34-23(32)28-16-10-12-30(13-11-16)18-14-15(21(31)29-22(26)27)8-9-20(18)33-19-7-5-4-6-17(19)25/h4-9,14,16H,10-13H2,1-3H3,(H,28,32)(H4,26,27,29,31)
InChIKeyPHKXUFHDOITSDW-UHFFFAOYSA-N
XLogP4.04
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377799
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377830
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377814
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377791
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(2-azidophenyl)piperidin-4-yl]carbamate
CID 169325609
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate (CID 19377808) is tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(C(=O)N=C(N)N)ccc2Oc2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is PHKXUFHDOITSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4/c1-24(2,3)34-23(32)28-16-10-12-30(13-11-16)18-14-15(21(31)29-22(26)27)8-9-20(18)33-19-7-5-4-6-17(19)25/h4-9,14,16H,10-13H2,1-3H3,(H,28,32)(H4,26,27,29,31).
What are the key properties of tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 487.99 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 19377808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).