N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate

C25H29N4O4- — CID 20582913

IUPACN-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[O-])C(=O)N1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C25H30N4O4/c1-19(27-25(31)32)24(30)29-14-2-12-28(15-16-29)13-3-17-33-23-10-8-22(9-11-23)21-6-4-20(18-26)5-7-21/h4-11,19,27H,2-3,12-17H2,1H3,(H,31,32)/p-1/t19-/m0/s1
InChIKeyFBEZRHDIYOTSCS-IBGZPJMESA-M
MW449.53 g/mol
LogP1.85
Rot. Bonds8

About N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate

N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 20582913) has the molecular formula C25H29N4O4- and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound NameN-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID20582913
Molecular FormulaC25H29N4O4-
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[O-])C(=O)N1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C25H30N4O4/c1-19(27-25(31)32)24(30)29-14-2-12-28(15-16-29)13-3-17-33-23-10-8-22(9-11-23)21-6-4-20(18-26)5-7-21/h4-11,19,27H,2-3,12-17H2,1H3,(H,31,32)/p-1/t19-/m0/s1
InChIKeyFBEZRHDIYOTSCS-IBGZPJMESA-M
XLogP1.85
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91439615
tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91583605
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile
CID 70035526
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
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CID 11949666

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate (CID 20582913) is N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)[O-])C(=O)N1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is FBEZRHDIYOTSCS-IBGZPJMESA-M. The full InChI is InChI=1S/C25H30N4O4/c1-19(27-25(31)32)24(30)29-14-2-12-28(15-16-29)13-3-17-33-23-10-8-22(9-11-23)21-6-4-20(18-26)5-7-21/h4-11,19,27H,2-3,12-17H2,1H3,(H,31,32)/p-1/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate?
N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20582913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).