methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate

C23H29ClN4O3 — CID 57228152

IUPACmethyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate
SMILESCCCC(Nc1ccc(C(=O)OC)cc1C(=O)Nc1ccc(Cl)cn1)C1CCNCC1
InChIInChI=1S/C23H29ClN4O3/c1-3-4-19(15-9-11-25-12-10-15)27-20-7-5-16(23(30)31-2)13-18(20)22(29)28-21-8-6-17(24)14-26-21/h5-8,13-15,19,25,27H,3-4,9-12H2,1-2H3,(H,26,28,29)
InChIKeyRLWXLOLXEVELHA-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.35
Rot. Bonds8

About methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate

methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate (PubChem CID 57228152) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate
PubChem CID57228152
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Namemethyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate
SMILESCCCC(Nc1ccc(C(=O)OC)cc1C(=O)Nc1ccc(Cl)cn1)C1CCNCC1
InChIInChI=1S/C23H29ClN4O3/c1-3-4-19(15-9-11-25-12-10-15)27-20-7-5-16(23(30)31-2)13-18(20)22(29)28-21-8-6-17(24)14-26-21/h5-8,13-15,19,25,27H,3-4,9-12H2,1-2H3,(H,26,28,29)
InChIKeyRLWXLOLXEVELHA-UHFFFAOYSA-N
XLogP4.35
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate?
The IUPAC name of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate (CID 57228152) is methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate.
What is the SMILES notation for methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate?
The canonical SMILES for methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate is CCCC(Nc1ccc(C(=O)OC)cc1C(=O)Nc1ccc(Cl)cn1)C1CCNCC1.
What is the InChIKey of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate?
The InChIKey is RLWXLOLXEVELHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-3-4-19(15-9-11-25-12-10-15)27-20-7-5-16(23(30)31-2)13-18(20)22(29)28-21-8-6-17(24)14-26-21/h5-8,13-15,19,25,27H,3-4,9-12H2,1-2H3,(H,26,28,29).
What are the key properties of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate?
methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate has a molecular weight of 444.96 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate is sourced from PubChem (CID 57228152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).