1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea

C14H21ClN4O2 — CID 84585613

IUPAC1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)NC1CN(Cc2ccncc2Cl)C[C@@H]1OC
InChIInChI=1S/C14H21ClN4O2/c1-3-17-14(20)18-12-8-19(9-13(12)21-2)7-10-4-5-16-6-11(10)15/h4-6,12-13H,3,7-9H2,1-2H3,(H2,17,18,20)/t12?,13-/m0/s1
InChIKeyZFMLJYGMGYCQFD-ABLWVSNPSA-N
MW312.80 g/mol
LogP1.25
Rot. Bonds5

About 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea

1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea (PubChem CID 84585613) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
PubChem CID84585613
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)NC1CN(Cc2ccncc2Cl)C[C@@H]1OC
InChIInChI=1S/C14H21ClN4O2/c1-3-17-14(20)18-12-8-19(9-13(12)21-2)7-10-4-5-16-6-11(10)15/h4-6,12-13H,3,7-9H2,1-2H3,(H2,17,18,20)/t12?,13-/m0/s1
InChIKeyZFMLJYGMGYCQFD-ABLWVSNPSA-N
XLogP1.25
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
The IUPAC name of 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea (CID 84585613) is 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea is CCNC(=O)NC1CN(Cc2ccncc2Cl)C[C@@H]1OC.
What is the InChIKey of 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
The InChIKey is ZFMLJYGMGYCQFD-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-3-17-14(20)18-12-8-19(9-13(12)21-2)7-10-4-5-16-6-11(10)15/h4-6,12-13H,3,7-9H2,1-2H3,(H2,17,18,20)/t12?,13-/m0/s1.
What are the key properties of 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea?
1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea has a molecular weight of 312.80 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-3-yl]-3-ethylurea is sourced from PubChem (CID 84585613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).