N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate

C22H26N3O5- — CID 131746325

IUPACN-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate
SMILESCOc1cc(Oc2ccc(NC(=O)C3(N(C(=O)[O-])C(C)(C)C)CC3)cn2)ccc1C
InChIInChI=1S/C22H27N3O5/c1-14-6-8-16(12-17(14)29-5)30-18-9-7-15(13-23-18)24-19(26)22(10-11-22)25(20(27)28)21(2,3)4/h6-9,12-13H,10-11H2,1-5H3,(H,24,26)(H,27,28)/p-1
InChIKeySYPSDUZZUIQDAS-UHFFFAOYSA-M
MW412.47 g/mol
LogP3.11
Rot. Bonds6

About N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate

N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate (PubChem CID 131746325) has the molecular formula C22H26N3O5- and a molecular weight of 412.47 g/mol. Its IUPAC name is N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate
PubChem CID131746325
Molecular FormulaC22H26N3O5-
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC NameN-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate
SMILESCOc1cc(Oc2ccc(NC(=O)C3(N(C(=O)[O-])C(C)(C)C)CC3)cn2)ccc1C
InChIInChI=1S/C22H27N3O5/c1-14-6-8-16(12-17(14)29-5)30-18-9-7-15(13-23-18)24-19(26)22(10-11-22)25(20(27)28)21(2,3)4/h6-9,12-13H,10-11H2,1-5H3,(H,24,26)(H,27,28)/p-1
InChIKeySYPSDUZZUIQDAS-UHFFFAOYSA-M
XLogP3.11
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-N-[(2R)-1-[[6-(5-methoxy-2-methylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 86673590
(2S)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2-methylbutanamide
CID 67235584
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
CID 67235867
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-1-hydroxycyclopropane-1-carboxamide
CID 154846570
N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 154502006
tert-butyl-[1-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]carbamoyl]cyclopropyl]carbamic acid
CID 86698427
1-(3-methoxy-4-methylphenyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]cyclopropane-1-carboxamide
CID 71880891
1-amino-N-[6-(4-methoxyphenoxy)-3-pyridinyl]cyclopentane-1-carboxamide
CID 119893826
1-(methylamino)-N-[6-(4-methylphenoxy)-3-pyridinyl]cyclobutane-1-carboxamide
CID 154845228
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]azepane-1-carboxamide
CID 52628826
(2R)-2-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]propanamide;dihydrochloride
CID 119849043
2-methoxy-N-[6-(3-methylphenoxy)-3-pyridinyl]benzamide
CID 42878441

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate?
The IUPAC name of N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate (CID 131746325) is N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate is COc1cc(Oc2ccc(NC(=O)C3(N(C(=O)[O-])C(C)(C)C)CC3)cn2)ccc1C.
What is the InChIKey of N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate?
The InChIKey is SYPSDUZZUIQDAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N3O5/c1-14-6-8-16(12-17(14)29-5)30-18-9-7-15(13-23-18)24-19(26)22(10-11-22)25(20(27)28)21(2,3)4/h6-9,12-13H,10-11H2,1-5H3,(H,24,26)(H,27,28)/p-1.
What are the key properties of N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate?
N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate has a molecular weight of 412.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 131746325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).