2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone

C22H34N4O — CID 166618271

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
SMILESNC[C@H]1CC[C@@H](CC(=O)N2CCCN(c3ccccc3)CC2)N1CC1CC1
InChIInChI=1S/C22H34N4O/c23-16-21-10-9-20(26(21)17-18-7-8-18)15-22(27)25-12-4-11-24(13-14-25)19-5-2-1-3-6-19/h1-3,5-6,18,20-21H,4,7-17,23H2/t20-,21+/m0/s1
InChIKeyNITIHNWBJHJAGY-LEWJYISDSA-N
MW370.54 g/mol
LogP2.32
Rot. Bonds6

About 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone

2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone (PubChem CID 166618271) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
PubChem CID166618271
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
SMILESNC[C@H]1CC[C@@H](CC(=O)N2CCCN(c3ccccc3)CC2)N1CC1CC1
InChIInChI=1S/C22H34N4O/c23-16-21-10-9-20(26(21)17-18-7-8-18)15-22(27)25-12-4-11-24(13-14-25)19-5-2-1-3-6-19/h1-3,5-6,18,20-21H,4,7-17,23H2/t20-,21+/m0/s1
InChIKeyNITIHNWBJHJAGY-LEWJYISDSA-N
XLogP2.32
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
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CID 92633834
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860795
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
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4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrazolidine-3,5-dione
CID 110703260
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
2-(1-benzoylpiperidin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 46294968
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone (CID 166618271) is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone is NC[C@H]1CC[C@@H](CC(=O)N2CCCN(c3ccccc3)CC2)N1CC1CC1.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is NITIHNWBJHJAGY-LEWJYISDSA-N. The full InChI is InChI=1S/C22H34N4O/c23-16-21-10-9-20(26(21)17-18-7-8-18)15-22(27)25-12-4-11-24(13-14-25)19-5-2-1-3-6-19/h1-3,5-6,18,20-21H,4,7-17,23H2/t20-,21+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone?
2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 370.54 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-(4-phenyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 166618271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).