N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine

C20H24N4O — CID 95137681

IUPACN-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESc1ccc(NC[C@@H]2CCN(CCCc3nc4ccccc4o3)C2)nc1
InChIInChI=1S/C20H24N4O/c1-2-7-18-17(6-1)23-20(25-18)9-5-12-24-13-10-16(15-24)14-22-19-8-3-4-11-21-19/h1-4,6-8,11,16H,5,9-10,12-15H2,(H,21,22)/t16-/m0/s1
InChIKeyZUSWUSLUCODNNH-INIZCTEOSA-N
MW336.44 g/mol
LogP3.59
Rot. Bonds7

About N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine

N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 95137681) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID95137681
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESc1ccc(NC[C@@H]2CCN(CCCc3nc4ccccc4o3)C2)nc1
InChIInChI=1S/C20H24N4O/c1-2-7-18-17(6-1)23-20(25-18)9-5-12-24-13-10-16(15-24)14-22-19-8-3-4-11-21-19/h1-4,6-8,11,16H,5,9-10,12-15H2,(H,21,22)/t16-/m0/s1
InChIKeyZUSWUSLUCODNNH-INIZCTEOSA-N
XLogP3.59
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
CID 22989639
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
N-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 124595693
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139694
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 61209300
1,3-dimethyl-6-[[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
CID 86773811
(2R)-1-[(2R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978172
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978173
(2R)-1-[4-[3-(1,3-benzoxazol-2-yl)propyl]piperazin-1-yl]propan-2-ol
CID 95309136
methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate
CID 97064905
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1,3-benzoxazole
CID 90644065
N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
CID 95156695

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 95137681) is N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine is c1ccc(NC[C@@H]2CCN(CCCc3nc4ccccc4o3)C2)nc1.
What is the InChIKey of N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is ZUSWUSLUCODNNH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O/c1-2-7-18-17(6-1)23-20(25-18)9-5-12-24-13-10-16(15-24)14-22-19-8-3-4-11-21-19/h1-4,6-8,11,16H,5,9-10,12-15H2,(H,21,22)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine?
N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 336.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[3-(1,3-benzoxazol-2-yl)propyl]pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 95137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).