tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate

C18H25N3O4 — CID 122133359

IUPACtert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCN(C=O)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)19-15-7-5-14(6-8-15)16(23)21-10-4-9-20(13-22)11-12-21/h5-8,13H,4,9-12H2,1-3H3,(H,19,24)
InChIKeyKTKZLVIPPHQFTJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate

tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate (PubChem CID 122133359) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
PubChem CID122133359
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCN(C=O)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)19-15-7-5-14(6-8-15)16(23)21-10-4-9-20(13-22)11-12-21/h5-8,13H,4,9-12H2,1-3H3,(H,19,24)
InChIKeyKTKZLVIPPHQFTJ-UHFFFAOYSA-N
XLogP2.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
CID 9255673
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[4-[4-(cyclopropanecarbonylamino)piperidine-1-carbonyl]phenyl]carbamate
CID 46443258
tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9472319
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 55718896
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 31332475
benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
CID 118033815
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate (CID 122133359) is tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCN(C=O)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate?
The InChIKey is KTKZLVIPPHQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)19-15-7-5-14(6-8-15)16(23)21-10-4-9-20(13-22)11-12-21/h5-8,13H,4,9-12H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate?
tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 122133359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).