N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

C34H38ClN3O2 — CID 44528655

IUPACN-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc(Cl)c2c1CCCC2
InChIInChI=1S/C34H38ClN3O2/c1-40-33-30-7-3-2-6-29(30)32(35)22-31(33)27-16-20-38(21-17-27)19-5-4-18-37-34(39)28-14-12-26(13-15-28)25-10-8-24(23-36)9-11-25/h8-15,22,27H,2-7,16-21H2,1H3,(H,37,39)
InChIKeyTZDZHKBRXAMMSF-UHFFFAOYSA-N
MW556.15 g/mol
LogP7.16
Rot. Bonds9

About N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 44528655) has the molecular formula C34H38ClN3O2 and a molecular weight of 556.15 g/mol. Its IUPAC name is N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
PubChem CID44528655
Molecular FormulaC34H38ClN3O2
Molecular Weight556.15 g/mol
Exact Mass555.27
IUPAC NameN-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc(Cl)c2c1CCCC2
InChIInChI=1S/C34H38ClN3O2/c1-40-33-30-7-3-2-6-29(30)32(35)22-31(33)27-16-20-38(21-17-27)19-5-4-18-37-34(39)28-14-12-26(13-15-28)25-10-8-24(23-36)9-11-25/h8-15,22,27H,2-7,16-21H2,1H3,(H,37,39)
InChIKeyTZDZHKBRXAMMSF-UHFFFAOYSA-N
XLogP7.16
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The IUPAC name of N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 44528655) is N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.
What is the SMILES notation for N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The canonical SMILES for N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc(Cl)c2c1CCCC2.
What is the InChIKey of N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The InChIKey is TZDZHKBRXAMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O2/c1-40-33-30-7-3-2-6-29(30)32(35)22-31(33)27-16-20-38(21-17-27)19-5-4-18-37-34(39)28-14-12-26(13-15-28)25-10-8-24(23-36)9-11-25/h8-15,22,27H,2-7,16-21H2,1H3,(H,37,39).
What are the key properties of N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 556.15 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chloro-1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 44528655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).