3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide

C22H22ClN5O — CID 44544265

IUPAC3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN5O/c23-15-6-7-16-17(10-13-25-20(16)14-15)24-11-3-12-26-22(29)9-8-21-27-18-4-1-2-5-19(18)28-21/h1-2,4-7,10,13-14H,3,8-9,11-12H2,(H,24,25)(H,26,29)(H,27,28)
InChIKeyHZDCNSDCUZFKNT-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.32
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide

3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide (PubChem CID 44544265) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide
PubChem CID44544265
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN5O/c23-15-6-7-16-17(10-13-25-20(16)14-15)24-11-3-12-26-22(29)9-8-21-27-18-4-1-2-5-19(18)28-21/h1-2,4-7,10,13-14H,3,8-9,11-12H2,(H,24,25)(H,26,29)(H,27,28)
InChIKeyHZDCNSDCUZFKNT-UHFFFAOYSA-N
XLogP4.32
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.32
H-Bond Donors ≤ 53
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 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide (CID 44544265) is 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide is O=C(CCc1nc2ccccc2[nH]1)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide?
The InChIKey is HZDCNSDCUZFKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-15-6-7-16-17(10-13-25-20(16)14-15)24-11-3-12-26-22(29)9-8-21-27-18-4-1-2-5-19(18)28-21/h1-2,4-7,10,13-14H,3,8-9,11-12H2,(H,24,25)(H,26,29)(H,27,28).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide?
3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide has a molecular weight of 407.91 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide is sourced from PubChem (CID 44544265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).