4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one

C15H22ClN3O — CID 114851937

IUPAC4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
SMILESCC(C)NCc1cc(Cl)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C15H22ClN3O/c1-11(2)18-9-12-8-13(16)4-5-14(12)19-7-3-6-17-15(20)10-19/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,20)
InChIKeyQYIVCNNVLVXLJY-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.16
Rot. Bonds4

About 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one

4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one (PubChem CID 114851937) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
PubChem CID114851937
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
SMILESCC(C)NCc1cc(Cl)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C15H22ClN3O/c1-11(2)18-9-12-8-13(16)4-5-14(12)19-7-3-6-17-15(20)10-19/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,20)
InChIKeyQYIVCNNVLVXLJY-UHFFFAOYSA-N
XLogP2.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one (CID 114851937) is 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one is CC(C)NCc1cc(Cl)ccc1N1CCCNC(=O)C1.
What is the InChIKey of 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
The InChIKey is QYIVCNNVLVXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-11(2)18-9-12-8-13(16)4-5-14(12)19-7-3-6-17-15(20)10-19/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3,(H,17,20).
What are the key properties of 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one?
4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one has a molecular weight of 295.81 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 114851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).