benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate

C31H34Cl2N4O4 — CID 15976119

IUPACbenzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate
SMILESCc1ccc(C(=O)NCC2CCN(/C(N)=N/C(=O)OCc3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H34Cl2N4O4/c1-21-7-8-25(17-28(21)40-16-13-24-9-10-26(32)18-27(24)33)29(38)35-19-22-11-14-37(15-12-22)30(34)36-31(39)41-20-23-5-3-2-4-6-23/h2-10,17-18,22H,11-16,19-20H2,1H3,(H,35,38)(H2,34,36,39)
InChIKeyHBPXQJPXONQAKC-UHFFFAOYSA-N
MW597.54 g/mol
LogP6.02
Rot. Bonds9

About benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate

benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate (PubChem CID 15976119) has the molecular formula C31H34Cl2N4O4 and a molecular weight of 597.54 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate
PubChem CID15976119
Molecular FormulaC31H34Cl2N4O4
Molecular Weight597.54 g/mol
Exact Mass596.20
IUPAC Namebenzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate
SMILESCc1ccc(C(=O)NCC2CCN(/C(N)=N/C(=O)OCc3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H34Cl2N4O4/c1-21-7-8-25(17-28(21)40-16-13-24-9-10-26(32)18-27(24)33)29(38)35-19-22-11-14-37(15-12-22)30(34)36-31(39)41-20-23-5-3-2-4-6-23/h2-10,17-18,22H,11-16,19-20H2,1H3,(H,35,38)(H2,34,36,39)
InChIKeyHBPXQJPXONQAKC-UHFFFAOYSA-N
XLogP6.02
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate (CID 15976119) is benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate is Cc1ccc(C(=O)NCC2CCN(/C(N)=N/C(=O)OCc3ccccc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate?
The InChIKey is HBPXQJPXONQAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O4/c1-21-7-8-25(17-28(21)40-16-13-24-9-10-26(32)18-27(24)33)29(38)35-19-22-11-14-37(15-12-22)30(34)36-31(39)41-20-23-5-3-2-4-6-23/h2-10,17-18,22H,11-16,19-20H2,1H3,(H,35,38)(H2,34,36,39).
What are the key properties of benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate?
benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate has a molecular weight of 597.54 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[4-[[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzoyl]amino]methyl]piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 15976119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).