1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea

C17H22ClN3O4 — CID 118765538

IUPAC1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea
SMILESO=C(NCC1COCCO1)Nc1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(22)21-5-1-2-6-21)9-15(14)20-17(23)19-10-13-11-24-7-8-25-13/h3-4,9,13H,1-2,5-8,10-11H2,(H2,19,20,23)
InChIKeySNDSZSMHBQYUEK-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.11
Rot. Bonds4

About 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea

1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea (PubChem CID 118765538) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea
PubChem CID118765538
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea
SMILESO=C(NCC1COCCO1)Nc1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(22)21-5-1-2-6-21)9-15(14)20-17(23)19-10-13-11-24-7-8-25-13/h3-4,9,13H,1-2,5-8,10-11H2,(H2,19,20,23)
InChIKeySNDSZSMHBQYUEK-UHFFFAOYSA-N
XLogP2.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 71883148
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
CID 97276126
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 72878705
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
1-(4-chlorophenyl)-3-[[4-(3,4-dichlorobenzoyl)morpholin-2-yl]methyl]urea
CID 10114305
1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 72852512
1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 72888553
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114292

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea?
The IUPAC name of 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea (CID 118765538) is 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea?
The canonical SMILES for 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea is O=C(NCC1COCCO1)Nc1cc(C(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea?
The InChIKey is SNDSZSMHBQYUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(22)21-5-1-2-6-21)9-15(14)20-17(23)19-10-13-11-24-7-8-25-13/h3-4,9,13H,1-2,5-8,10-11H2,(H2,19,20,23).
What are the key properties of 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea?
1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea has a molecular weight of 367.83 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea is sourced from PubChem (CID 118765538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).