[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate

C15H20BrN3O3 — CID 134693418

IUPAC[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate
SMILESNC(CCN1CCCCC1)=NOC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O3/c16-12-4-6-13(7-5-12)21-15(20)22-18-14(17)8-11-19-9-2-1-3-10-19/h4-7H,1-3,8-11H2,(H2,17,18)
InChIKeyMQGSYCOISULWDC-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.11
Rot. Bonds5

About [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate

[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate (PubChem CID 134693418) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate.

Molecular Properties

Compound Name[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate
PubChem CID134693418
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate
SMILESNC(CCN1CCCCC1)=NOC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O3/c16-12-4-6-13(7-5-12)21-15(20)22-18-14(17)8-11-19-9-2-1-3-10-19/h4-7H,1-3,8-11H2,(H2,17,18)
InChIKeyMQGSYCOISULWDC-UHFFFAOYSA-N
XLogP3.11
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(phenoxycarbonyl)oxy]-3-(piperidin-1-yl)propanimidamide
CID 134693385
N'-{[(4-methoxyphenoxy)-carbonyl]oxy}-3-(piperidin-1-yl)propanimidamide
CID 134693434
1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77036504
1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77039133
1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041786
4-[2-(4-bromophenoxy)ethyl]-N'-hydroxymorpholine-2-carboximidamide
CID 79681235
(4-Bromophenyl) 4-aminopiperidine-1-carboxylate
CID 116819274

Frequently Asked Questions

What is the IUPAC name of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate?
The IUPAC name of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate (CID 134693418) is [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate.
What is the SMILES notation for [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate?
The canonical SMILES for [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate is NC(CCN1CCCCC1)=NOC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate?
The InChIKey is MQGSYCOISULWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c16-12-4-6-13(7-5-12)21-15(20)22-18-14(17)8-11-19-9-2-1-3-10-19/h4-7H,1-3,8-11H2,(H2,17,18).
What are the key properties of [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate?
[(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate has a molecular weight of 370.25 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-3-piperidin-1-ylpropylidene)amino] (4-bromophenyl) carbonate is sourced from PubChem (CID 134693418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).