N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide

C26H29N5O2 — CID 46881753

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c(CCC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)nc2ccccc21
InChIInChI=1S/C26H29N5O2/c1-31-23-7-3-2-6-22(23)30-25(31)12-13-26(33)29-21-10-8-19(9-11-21)14-16-28-18-24(32)20-5-4-15-27-17-20/h2-11,15,17,24,28,32H,12-14,16,18H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyYDWFSEKAZCJKNR-DEOSSOPVSA-N
MW443.55 g/mol
LogP3.41
Rot. Bonds10

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide (PubChem CID 46881753) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide
PubChem CID46881753
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide
SMILESCn1c(CCC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)nc2ccccc21
InChIInChI=1S/C26H29N5O2/c1-31-23-7-3-2-6-22(23)30-25(31)12-13-26(33)29-21-10-8-19(9-11-21)14-16-28-18-24(32)20-5-4-15-27-17-20/h2-11,15,17,24,28,32H,12-14,16,18H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyYDWFSEKAZCJKNR-DEOSSOPVSA-N
XLogP3.41
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide (CID 46881753) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide is Cn1c(CCC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)nc2ccccc21.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide?
The InChIKey is YDWFSEKAZCJKNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-31-23-7-3-2-6-22(23)30-25(31)12-13-26(33)29-21-10-8-19(9-11-21)14-16-28-18-24(32)20-5-4-15-27-17-20/h2-11,15,17,24,28,32H,12-14,16,18H2,1H3,(H,29,33)/t24-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide has a molecular weight of 443.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-(1-methylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 46881753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).