phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate

C21H24ClN3O2 — CID 164836097

IUPACphenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate
SMILESCc1c(Cl)cc(NC(=O)Oc2ccccc2)cc1CN1CCN2CCC1C2
InChIInChI=1S/C21H24ClN3O2/c1-15-16(13-25-10-9-24-8-7-18(25)14-24)11-17(12-20(15)22)23-21(26)27-19-5-3-2-4-6-19/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,23,26)
InChIKeyBYDAKDNGXAVAMS-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.15
Rot. Bonds4

About phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate

phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate (PubChem CID 164836097) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate
PubChem CID164836097
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Namephenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate
SMILESCc1c(Cl)cc(NC(=O)Oc2ccccc2)cc1CN1CCN2CCC1C2
InChIInChI=1S/C21H24ClN3O2/c1-15-16(13-25-10-9-24-8-7-18(25)14-24)11-17(12-20(15)22)23-21(26)27-19-5-3-2-4-6-19/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,23,26)
InChIKeyBYDAKDNGXAVAMS-UHFFFAOYSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-(5-chloro-6-cyclopropyl-3-pyridinyl)carbamate
CID 155202112
4-[(2-ethoxyphenyl)methyl]-1,4-diazabicyclo[3.2.1]octane
CID 154772261
phenyl N-(7-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)carbamate
CID 177310617
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CID 160830723
phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 18615646
3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid
CID 141375202
phenyl N-[3-(1-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]carbamate
CID 110715408
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
CID 68857508
[4-(2-aminoethyl)phenyl] N-(3-chloro-4-methylphenyl)carbamate
CID 79341773
phenyl N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 118233827
phenyl N-(2-cyclopropylpropyl)carbamate
CID 115591281
phenyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate
CID 169322862

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate?
The IUPAC name of phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate (CID 164836097) is phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate.
What is the SMILES notation for phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate?
The canonical SMILES for phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate is Cc1c(Cl)cc(NC(=O)Oc2ccccc2)cc1CN1CCN2CCC1C2.
What is the InChIKey of phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate?
The InChIKey is BYDAKDNGXAVAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-15-16(13-25-10-9-24-8-7-18(25)14-24)11-17(12-20(15)22)23-21(26)27-19-5-3-2-4-6-19/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,23,26).
What are the key properties of phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate?
phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate has a molecular weight of 385.90 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-chloro-5-(1,4-diazabicyclo[3.2.1]octan-4-ylmethyl)-4-methylphenyl]carbamate is sourced from PubChem (CID 164836097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).