1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea

C21H25N3O2 — CID 22580866

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)NC1COc2ccccc2C1
InChIInChI=1S/C21H25N3O2/c25-21(23-19-13-17-5-1-2-6-20(17)26-15-19)22-18-9-7-16(8-10-18)14-24-11-3-4-12-24/h1-2,5-10,19H,3-4,11-15H2,(H2,22,23,25)
InChIKeyXQXVSEXNBKSJPP-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.41
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea

1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea (PubChem CID 22580866) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
PubChem CID22580866
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)NC1COc2ccccc2C1
InChIInChI=1S/C21H25N3O2/c25-21(23-19-13-17-5-1-2-6-20(17)26-15-19)22-18-9-7-16(8-10-18)14-24-11-3-4-12-24/h1-2,5-10,19H,3-4,11-15H2,(H2,22,23,25)
InChIKeyXQXVSEXNBKSJPP-UHFFFAOYSA-N
XLogP3.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92765158
1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 118770631
1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92713549
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(3-ethylphenyl)urea
CID 92713540
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
1-(3,4-dihydro-2H-chromen-3-yl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 126794302
4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 59505946
1-(3-acetylphenyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
CID 22580776
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 92765157
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72879272
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea (CID 22580866) is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea is O=C(Nc1ccc(CN2CCCC2)cc1)NC1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
The InChIKey is XQXVSEXNBKSJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(23-19-13-17-5-1-2-6-20(17)26-15-19)22-18-9-7-16(8-10-18)14-24-11-3-4-12-24/h1-2,5-10,19H,3-4,11-15H2,(H2,22,23,25).
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea has a molecular weight of 351.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 22580866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).