1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide

C37H46ClN5O5 — CID 143795642

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc([N+](=O)[O-])c2ccccc12)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C37H46ClN5O5/c1-4-41(36(45)24-29-11-13-35(43(47)48)33-9-6-5-8-32(29)33)30-16-20-39(21-17-30)18-7-19-42(31-12-10-26(2)34(38)25-31)37(46)28-14-22-40(23-15-28)27(3)44/h5-6,8-13,25,28,30H,4,7,14-24H2,1-3H3
InChIKeyGBUCPJOWUAPWLW-UHFFFAOYSA-N
MW676.26 g/mol
LogP6.25
Rot. Bonds11

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 143795642) has the molecular formula C37H46ClN5O5 and a molecular weight of 676.26 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID143795642
Molecular FormulaC37H46ClN5O5
Molecular Weight676.26 g/mol
Exact Mass675.32
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc([N+](=O)[O-])c2ccccc12)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C37H46ClN5O5/c1-4-41(36(45)24-29-11-13-35(43(47)48)33-9-6-5-8-32(29)33)30-16-20-39(21-17-30)18-7-19-42(31-12-10-26(2)34(38)25-31)37(46)28-14-22-40(23-15-28)27(3)44/h5-6,8-13,25,28,30H,4,7,14-24H2,1-3H3
InChIKeyGBUCPJOWUAPWLW-UHFFFAOYSA-N
XLogP6.25
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 143795642) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide is CCN(C(=O)Cc1ccc([N+](=O)[O-])c2ccccc12)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is GBUCPJOWUAPWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O5/c1-4-41(36(45)24-29-11-13-35(43(47)48)33-9-6-5-8-32(29)33)30-16-20-39(21-17-30)18-7-19-42(31-12-10-26(2)34(38)25-31)37(46)28-14-22-40(23-15-28)27(3)44/h5-6,8-13,25,28,30H,4,7,14-24H2,1-3H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 676.26 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[ethyl-[2-(4-nitronaphthalen-1-yl)acetyl]amino]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 143795642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).