propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate

C17H23ClN2O3 — CID 154881484

IUPACpropan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(OCC2CN2CC2CC2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-11(2)23-17(21)19-13-5-6-16(15(18)7-13)22-10-14-9-20(14)8-12-3-4-12/h5-7,11-12,14H,3-4,8-10H2,1-2H3,(H,19,21)
InChIKeyNNOMPEVJRQUSCR-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.77
Rot. Bonds7

About propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate

propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate (PubChem CID 154881484) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate
PubChem CID154881484
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Namepropan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(OCC2CN2CC2CC2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-11(2)23-17(21)19-13-5-6-16(15(18)7-13)22-10-14-9-20(14)8-12-3-4-12/h5-7,11-12,14H,3-4,8-10H2,1-2H3,(H,19,21)
InChIKeyNNOMPEVJRQUSCR-UHFFFAOYSA-N
XLogP3.77
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-(cyclopropylmethoxy)propanamide
CID 48500260
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119717715
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
2-chloro-N-[3-chloro-4-(cyclopentylmethoxy)phenyl]acetamide
CID 146657640
propan-2-yl N-(3-chloro-4-formylphenyl)carbamate
CID 12553757
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
N-(3-chloro-4-propoxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111424834
5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
CID 139740995
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
2-(cyclopropylmethylamino)-N-(3-methyl-4-propan-2-yloxyphenyl)acetamide
CID 119802601
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate (CID 154881484) is propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(OCC2CN2CC2CC2)c(Cl)c1.
What is the InChIKey of propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate?
The InChIKey is NNOMPEVJRQUSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(2)23-17(21)19-13-5-6-16(15(18)7-13)22-10-14-9-20(14)8-12-3-4-12/h5-7,11-12,14H,3-4,8-10H2,1-2H3,(H,19,21).
What are the key properties of propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate?
propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate has a molecular weight of 338.84 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-chloro-4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]carbamate is sourced from PubChem (CID 154881484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).