N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide

C21H23N3O3 — CID 166532128

IUPACN,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
SMILESCc1c([C@H](C)NC(=O)Nc2cccc(C(=O)N(C)C)c2)oc2ccccc12
InChIInChI=1S/C21H23N3O3/c1-13-17-10-5-6-11-18(17)27-19(13)14(2)22-21(26)23-16-9-7-8-15(12-16)20(25)24(3)4/h5-12,14H,1-4H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyBCQQKCADSBOPBX-AWEZNQCLSA-N
MW365.43 g/mol
LogP4.33
Rot. Bonds4

About N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide

N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide (PubChem CID 166532128) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
PubChem CID166532128
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
SMILESCc1c([C@H](C)NC(=O)Nc2cccc(C(=O)N(C)C)c2)oc2ccccc12
InChIInChI=1S/C21H23N3O3/c1-13-17-10-5-6-11-18(17)27-19(13)14(2)22-21(26)23-16-9-7-8-15(12-16)20(25)24(3)4/h5-12,14H,1-4H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyBCQQKCADSBOPBX-AWEZNQCLSA-N
XLogP4.33
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 167238820
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 166428389
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
CID 166532279
N-ethyl-3-methyl-4-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
CID 94166195
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112838345
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methylspiro[1,3-benzoxazole-2,2'-oxirane]-6-yl)urea;molecular hydrogen
CID 166532607
4-chloro-N-methyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide
CID 119047574
N,N-dimethyl-2-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]propanamide
CID 43778106
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-[4-(5-oxopyrrolidin-2-yl)phenyl]urea
CID 166532452
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(3-methyloxetan-3-yl)urea
CID 166532779
1-(3-methoxycyclobutyl)-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532954
3-[2-(2,6-dimethylphenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231878

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide?
The IUPAC name of N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide (CID 166532128) is N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide is Cc1c([C@H](C)NC(=O)Nc2cccc(C(=O)N(C)C)c2)oc2ccccc12.
What is the InChIKey of N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide?
The InChIKey is BCQQKCADSBOPBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-17-10-5-6-11-18(17)27-19(13)14(2)22-21(26)23-16-9-7-8-15(12-16)20(25)24(3)4/h5-12,14H,1-4H3,(H2,22,23,26)/t14-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide?
N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide has a molecular weight of 365.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]benzamide is sourced from PubChem (CID 166532128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).