tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate

C18H28N4O3 — CID 56611439

IUPACtert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)N2CCNCC2)c1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)21-13-15-6-4-5-14(11-15)12-20-16(23)22-9-7-19-8-10-22/h4-6,11,19H,7-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyRVGSCPOJVVCCHH-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.83
Rot. Bonds4

About tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate (PubChem CID 56611439) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
PubChem CID56611439
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)N2CCNCC2)c1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)21-13-15-6-4-5-14(11-15)12-20-16(23)22-9-7-19-8-10-22/h4-6,11,19H,7-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyRVGSCPOJVVCCHH-UHFFFAOYSA-N
XLogP1.83
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
N-[(3,5-dimethylphenyl)methyl]piperazine-1-carboxamide
CID 134452395
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
tert-butyl N-[[3-(piperidin-3-ylamino)phenyl]methyl]carbamate
CID 107244669
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
CID 129045870
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate (CID 56611439) is tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)N2CCNCC2)c1.
What is the InChIKey of tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is RVGSCPOJVVCCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)21-13-15-6-4-5-14(11-15)12-20-16(23)22-9-7-19-8-10-22/h4-6,11,19H,7-10,12-13H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 56611439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).